11 12 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 C 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 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -1.4493 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 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 7 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005915 > FLUKA > 22692 > - > - > - > - > 16269315 $$$$ 24 27 0 0 0 0 0 0 0 0 1 V2000 -0.7208 0.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 0.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 -1.0042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.4375 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4333 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4375 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 1.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 1.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0458 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8708 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 7 2 0 0 0 0 11 6 2 0 0 0 0 12 6 1 0 0 0 0 13 15 1 0 0 0 0 14 12 1 0 0 0 0 15 9 2 0 0 0 0 16 11 1 0 0 0 0 17 10 1 0 0 0 0 18 5 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 10 1 0 0 0 0 22 11 1 0 0 0 0 23 13 2 0 0 0 0 24 12 2 0 0 0 0 14 8 2 0 0 0 0 22 20 2 0 0 0 0 13 7 1 0 0 0 0 21 19 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00168943 > ALDRICH > 67585 > - > - > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.3781 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 -0.7835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 -0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 0.8238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 1 3 1 0 1 4 1 0 1 5 2 0 6 9 2 0 7 10 2 0 8 3 2 0 4 9 1 0 5 10 1 0 6 8 1 0 2 7 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006803 > ALDRICH > 275581 > FLUKA > 07342 > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006784 > ALDRICH > 158283 > FLUKA > 61810 > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 2 11 1 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006774 > ALDRICH > D74002 > FLUKA > 35610 > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006744 > ALDRICH > Q1336 > FLUKA > 37635 > - > - > 16269315 $$$$ 27 30 0 0 0 0 0 0 0 0 1 V2000 0.0003 -0.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 -0.1012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7152 1.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 1.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 -0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 0.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 -0.9274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -0.0988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 1.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 1.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 1.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 1.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5717 1.1404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8582 -0.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 -0.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7148 -1.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4293 -1.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1438 -1.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 2 11 2 0 0 0 6 11 1 0 0 0 10 12 1 0 0 0 1 3 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 13 22 1 0 0 0 17 22 1 0 0 0 21 23 1 0 0 0 1 14 1 0 0 0 24 1 1 0 0 0 25 24 1 0 0 0 26 25 1 0 0 0 27 26 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A______20024 > ALDRICH > 20024 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 2 11 1 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006774 > ALDRICH > 141437 > FLUKA > 35610 > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.0200 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -1.1961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 1.2391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 1 3 1 0 1 4 1 0 3 5 1 0 1 6 2 0 7 10 2 0 8 11 2 0 3 9 2 0 4 10 1 0 6 11 1 0 7 9 1 0 2 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006797 > ALDRICH > A79205 > FLUKA > 07340 > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.1409 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.2354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006768 > ALDRICH > 177121 > FLUKA > 22663 > - > - > 16269315 $$$$ 29 28 0 0 0 0 0 0 0 0 1 V2000 -2.5864 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0153 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0153 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 -0.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 -0.7534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 -1.5755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 -1.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -1.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2715 -1.9880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 -2.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 1.1007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 1.9880 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 1.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 1.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 2.8102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8245 1.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5492 -0.5901 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 3.5492 -1.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 -0.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5492 0.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 -0.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 2 1 0 0 0 6 11 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 12 17 1 0 0 0 4 18 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 20 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 25 29 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 19 M SMT 1 ^OCH3 M SBV 1 19 -8.8291 5.0452 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013166 > ALDRICH > 160393 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 1 V2000 0.4793 -0.6034 0.0000 C 0 0 0 0 0 0 0 0 0 0.4759 0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7621 -1.3207 0.0000 C 0 0 0 0 0 0 0 0 0 1.7207 -1.3207 0.0000 N 0 0 0 0 0 0 0 0 0 -0.7621 1.5414 0.0000 C 0 0 0 0 0 0 0 0 0 1.7172 1.5448 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0034 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7586 -2.7552 0.0000 O 0 0 0 0 0 0 0 0 0 2.9586 -0.6034 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0034 0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7655 2.9759 0.0000 C 0 0 0 0 0 0 0 0 0 2.9586 0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2414 -1.3241 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 5 11 1 0 0 0 6 12 2 0 0 0 7 13 1 0 0 0 7 10 2 0 0 0 9 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00168976 > ALDRICH > 40702 > - > - > - > - > 16269315 $$$$ 35 40 0 0 0 0 0 0 0 0 1 V2000 0.4325 1.1173 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 0.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 -0.2464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6215 1.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8108 1.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 1.3149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 0.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 0.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9337 1.7046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.1775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 0.4526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2775 0.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 1.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9827 -1.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 -0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 2.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7215 1.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 -1.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 -0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -0.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2746 1.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -1.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -2.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0653 0.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2889 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 -2.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 3 7 1 0 4 5 1 0 1 5 1 0 1 6 1 0 1 7 1 0 2 8 1 0 3 9 1 0 4 10 1 0 1 11 2 0 8 12 2 0 9 13 2 0 10 14 2 0 8 15 1 0 10 16 1 0 9 17 1 0 2 18 2 0 4 19 2 0 3 20 2 0 18 21 1 0 20 22 1 0 19 23 1 0 12 24 1 0 13 25 1 0 14 26 1 0 21 27 2 0 23 28 2 0 22 29 2 0 17 30 2 0 16 31 2 0 15 32 2 0 32 33 1 0 30 34 1 0 31 35 1 0 17 29 1 0 15 27 1 0 16 28 1 0 25 34 2 0 24 33 2 0 26 35 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042802 > ALDRICH > 91055 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.7077 -0.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 -1.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 -0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 -0.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1171 -0.0158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1171 -0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 0.0129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 1.2419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 1 3 2 0 1 4 1 0 2 5 1 0 3 6 1 0 1 7 1 0 4 8 1 0 7 9 2 0 9 10 1 0 5 6 2 0 8 10 2 0 11 6 1 0 11 12 1 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006770 > ALDRICH > 177148 > FLUKA > 22667 > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 5.9750 -6.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -6.4989 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4039 -6.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -5.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -4.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -4.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -5.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -6.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -6.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -7.3211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -7.3239 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 1 1 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 M CHG 2 3 1 12 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006739 > ALDRICH > 122335 > FLUKA > 55090 > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 6 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006792 > ALDRICH > 128791 > FLUKA > 55065 > - > - > 16269315 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.3737 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.0327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 1.4423 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 2.2673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 15 1 0 0 0 15 1 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 3 10 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 16 10 1 0 0 0 17 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00065059 > FLUKA > 02641 > - > - > - > - > 16269315 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.8392 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4103 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4103 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 -0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 -1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 -0.2986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 11 1 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 3 10 1 0 0 0 7 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 12 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216718 > ALDRICH > 55105 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 5.9750 -5.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 -7.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 -6.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5106 -5.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 -5.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7073 -7.2539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4436 -6.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4436 -5.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7073 -5.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 -4.8446 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2427 -7.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 1 1 0 0 0 0 6 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006788 > ALDRICH > C47000 > FLUKA > 24849 > - > - > 16269315 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 1 1 0 6 11 1 0 4 12 1 0 12 13 1 0 12 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006753 > FLUKA > 61260 > - > - > - > - > 16269315 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.3737 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.0014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.6486 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 3 11 1 0 11 12 1 0 11 13 2 0 11 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006808 > ALDRICH > Q1506 > FLUKA > 22695 > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006742 > ALDRICH > C48805 > FLUKA > 24950 > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.0671 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3537 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7806 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047611 > ALDRICH > 304484 > FLUKA > 55067 > - > - > 16269315 $$$$ 11 12 0 0 0 1 V2000 0.1172 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0.1172 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1862 -1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 1.4207 -1.7759 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1862 1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 1.4207 1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4862 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 2.7207 -1.0241 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4862 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1862 2.7310 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.7207 0.4793 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 2 0 0 0 5 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 9 1 0 0 0 8 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239413 > ALDRICH > 24098 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.3625 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 -0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 7 1 0 0 0 0 7 3 2 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 12 2 0 0 0 0 11 4 2 0 0 0 0 12 5 1 0 0 0 0 6 5 2 0 0 0 0 11 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216696 > ALDRICH > 37640 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 1 V2000 -0.5724 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5690 1.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0.6690 -1.0483 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8138 -1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0.6724 1.8172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8103 1.8207 0.0000 C 0 0 0 0 0 0 0 0 0 1.9103 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0517 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8138 -2.4759 0.0000 O 0 0 0 0 0 0 0 0 0 1.9103 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0517 1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 3.1483 -1.0517 0.0000 C 0 0 0 0 0 0 0 0 0 4.3897 -0.3345 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 4 9 1 0 0 0 5 10 2 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 12 13 2 0 0 0 7 10 1 0 0 0 8 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00168962 > ALDRICH > 55083 > - > - > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006743 > ALDRICH > 55050 > - > - > - > - > 16269315 $$$$ 20 23 0 0 0 0 0 0 0 0 1 V2000 -1.7849 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 2 1 0 0 0 4 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 14 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006740 > ALDRICH > B35407 > - > - > - > - > 16269315 $$$$ 37 35 0 0 0 0 0 0 0 0 1 V2000 1.0616 -5.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 -5.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7761 -6.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 -5.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 -5.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7761 -4.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 -6.3097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 -5.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 -5.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 -4.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6315 -6.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6315 -7.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 -7.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0605 -7.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0605 -6.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 -5.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 -8.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0605 -8.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7749 -8.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7749 -7.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 -3.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7725 -5.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7725 -5.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 -3.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4517 -6.2153 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9195 -3.4251 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.8884 -5.9632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6000 -6.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1708 -6.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7954 -4.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5042 -5.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0750 -5.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9190 -7.1812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6292 -7.5917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2000 -7.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1708 -6.3042 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 4.6417 -3.4625 0.0000 K 0 3 0 0 0 0 0 0 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 13 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 14 1 0 0 0 0 10 21 1 0 0 0 0 15 22 1 0 0 0 0 22 23 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 21 26 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 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 27 28 1 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 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 33 34 1 0 0 0 0 33 35 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 G 25 22 OK G 26 21 OK M CHG 4 25 -1 26 -1 36 1 37 1 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 1 25 M SBL 1 1 16 M SMT 1 OK M SBV 1 16 -0.6800 0.3200 M SAL 2 1 26 M SBL 2 1 17 M SMT 2 OK M SBV 2 17 -0.7100 -0.4100 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191791 > ALDRICH > 391778 > FLUKA > 14338 > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006741 > ALDRICH > C70401 > FLUKA > 24090 > - > - > 16269315 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 -1.6500 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.0717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 6 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004984 > ALDRICH > 123617 > FLUKA > 12300 > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0071 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -1.4110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 1.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -0.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -1.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 1.3192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 1 3 2 0 1 4 1 0 5 6 1 0 3 6 1 0 2 7 1 0 3 8 1 0 1 9 1 0 4 10 1 0 9 11 2 0 11 12 1 0 7 8 2 0 10 12 2 0 6 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006782 > ALDRICH > 174823 > FLUKA > 22668 > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0071 -0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -1.4110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 1.4253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6461 1.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 0.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -0.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -1.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 1.3192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 1 3 2 0 1 4 1 0 5 6 1 0 3 6 1 0 2 7 1 0 3 8 1 0 1 9 1 0 4 10 1 0 9 11 2 0 11 12 1 0 7 8 2 0 10 12 2 0 6 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006781 > ALDRICH > 176966 > FLUKA > 22665 > - > - > 16269315 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -1.3737 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.0327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 1.4423 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2467 2.2673 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0717 1.8548 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 14 1 0 0 0 14 1 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 3 10 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 15 10 1 0 0 0 16 15 1 0 0 0 11 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 18 M SMT 1 O-Na+ M SBV 1 18 -10.5162 6.4181 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006794 > FLUKA > 02643 > - > - > - > - > 16269315 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006693 > ALDRICH > T15504 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 1 V2000 -0.5690 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5690 1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0.6690 -0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 -1.8103 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0.6690 1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8103 1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 1.9103 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0483 -0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8103 -2.3690 0.0000 O 0 0 0 0 0 0 0 0 0 1.9103 1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0483 1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 3.1483 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 4.3724 -1.6483 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 2 0 0 0 4 9 1 0 0 0 5 10 2 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 12 13 3 0 0 0 7 10 1 0 0 0 8 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216717 > ALDRICH > 55087 > - > - > - > - > 16269315 $$$$ 15 16 0 0 0 1 V2000 0.3000 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0.3000 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9138 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 1.5103 -0.6759 0.0000 N 0 0 0 0 0 0 0 0 0 1.5103 2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9138 2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1241 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9138 -2.0690 0.0000 C 0 0 3 0 0 0 0 0 0 2.7241 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 2.7241 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 1.5103 3.5276 0.0000 Cl 0 0 0 0 0 0 0 0 0 -2.1241 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1103 -2.7586 0.0000 F 0 0 0 0 0 0 0 0 0 0.2862 -2.7586 0.0000 F 0 0 0 0 0 0 0 0 0 -1.7793 -3.2379 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 2 0 0 0 5 11 1 0 0 0 6 12 2 0 0 0 8 13 1 0 0 0 8 14 1 0 0 0 8 15 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134578 > ALDRICH > 382264 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 2 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06798120 > ALDRICH > 652903 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 2 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06798120 > ALDRICH > 647381 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 1 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00079724 > ALDRICH > 649279 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 1 V2000 0.1690 -0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1483 0.6897 0.0000 C 0 0 0 0 0 0 0 0 0 1.5241 -1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8793 -1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 -1.5345 1.1069 0.0000 N 0 0 0 0 0 0 0 0 0 0.8724 1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 2.5862 -0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 -2.2517 -1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 -2.5793 0.1276 0.0000 C 0 0 0 0 0 0 0 0 0 2.2517 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 3.9621 -0.5379 0.0000 Cl 0 0 0 0 0 0 0 0 0 -3.9655 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 6 10 2 0 0 0 7 11 1 0 0 0 9 12 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051735 > ALDRICH > 649260 > - > - > - > - > 16269315 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 0.9204 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -1.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -1.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 -0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 0.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -1.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 -0.7750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.9731 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4819 -1.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -0.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4819 0.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4995 0.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4995 0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4819 0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4819 -1.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 17 13 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 17 1 0 0 0 0 14 22 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09750453 > ALDRICH > 682004 > - > - > - > - > 16269315 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.7120 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.7229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 2 1 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 6 14 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 OCH3 M SBV 1 15 -2.7353 3.6835 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012336 > ALDRICH > 305081 > - > - > - > - > 16269315 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 4.0293 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 -4.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 -4.0562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1078 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1078 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5882 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6274 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1470 -3.1563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6274 -2.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6256 -4.0552 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 11 13 2 0 0 0 0 8 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03030039 > ALDRICH > 688517 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.3583 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -1.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 7 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 11 1 0 0 0 0 11 4 2 0 0 0 0 12 5 1 0 0 0 0 5 6 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427166 > ALDRICH > 555622 > - > - > - > - > 16269315 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.2058 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2058 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5086 -0.4697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5086 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 1.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3462 -0.4694 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 -0.4683 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5240 -1.1803 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -0.0572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 0.2437 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 7 2 0 0 0 0 10 11 1 0 0 0 0 4 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 G 12 4 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -0.7100 0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683029 > ALDRICH > 566047 > - > - > - > - > 16269315 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.5130 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 -0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 -0.5160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 -0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 -1.3381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 0.5239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 0.9364 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 3 11 1 0 0 0 1 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 ^OCH3 M SBV 1 13 -12.4241 6.7264 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683506 > ALDRICH > 528099 > - > - > - > - > 16269315 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 5.1926 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 -7.5808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 -7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 -5.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3335 -5.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0480 -6.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7625 -5.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4769 -6.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3335 -5.1101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -5.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -7.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 -5.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 -7.5794 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4627 -8.2913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 -7.9904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 -6.8674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 7 11 2 0 0 0 0 1 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 2 1 0 0 0 0 6 16 1 0 0 0 0 14 17 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 G 17 14 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 17 18 19 20 M SBL 1 1 15 M SDI 1 4 3.1800 -7.2600 3.3900 -7.6200 M SMT 1 CF3 M SBV 1 15 0.7100 0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006769 > ALDRICH > 384356 > - > - > - > - > 16269315 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006695 > ALDRICH > 125741 > - > - > - > - > 16269315 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 0.3583 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7833 -1.6458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 -0.8208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2125 0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2083 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 2 0 0 0 0 6 7 1 0 0 0 0 7 1 2 0 0 0 0 8 11 2 0 0 0 0 9 2 2 0 0 0 0 10 1 1 0 0 0 0 11 9 1 0 0 0 0 12 3 2 0 0 0 0 13 10 2 0 0 0 0 14 5 1 0 0 0 0 15 8 1 0 0 0 0 16 11 1 0 0 0 0 17 10 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 6 4 1 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00276021 > ALDRICH > 521647 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 4 11 1 0 8 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006762 > ALDRICH > 144029 > - > - > - > - > 16269315 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -0.5077 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -1.5356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 -0.1116 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 6 11 1 0 4 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 10 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 13 M SMT 1 CF3 M SBV 1 13 -6.0207 3.1553 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 16 17 18 19 M SBL 2 1 17 M SMT 2 CF3 M SBV 2 17 -6.7327 2.7443 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075091 > ALDRICH > 337315 > - > - > - > - > 16269315 $$$$ 15 16 0 0 0 1 V2000 0.3000 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0.3000 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9138 -0.6759 0.0000 C 0 0 0 0 0 0 0 0 0 1.5103 -0.6759 0.0000 N 0 0 0 0 0 0 0 0 0 1.5103 2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9138 2.1379 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1241 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9138 -2.0690 0.0000 C 0 0 3 0 0 0 0 0 0 2.7241 0.0276 0.0000 C 0 0 0 0 0 0 0 0 0 2.7241 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 1.5103 3.5276 0.0000 O 0 0 0 0 0 0 0 0 0 -2.1241 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1103 -2.7586 0.0000 F 0 0 0 0 0 0 0 0 0 0.2862 -2.7586 0.0000 F 0 0 0 0 0 0 0 0 0 -1.7793 -3.2379 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 2 0 0 0 5 11 1 0 0 0 6 12 2 0 0 0 8 13 1 0 0 0 8 14 1 0 0 0 8 15 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134577 > ALDRICH > 382256 > - > - > - > - > 16269315 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 5.6375 -7.1542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -6.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -6.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -4.6792 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0750 -7.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -4.5875 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 4.2125 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -7.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4167 -5.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 -6.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1292 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7042 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 10 5 2 0 0 0 0 11 6 2 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 12 1 0 0 0 0 16 12 1 0 0 0 0 5 2 1 0 0 0 0 14 13 2 0 0 0 0 M CHG 2 7 -1 9 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150851 > ALDRICH > 168130 > - > - > - > - > 16269315 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 0.1631 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1631 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8776 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 -1.2368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 0.4118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3739 1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 -0.4104 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 0.4118 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 1.2339 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 1 14 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 16 M SMT 1 ^CF3 M SBV 1 16 -8.6271 4.4007 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05865187 > ALDRICH > 633445 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 4.6981 -3.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 -3.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 -3.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 -3.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 -2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2569 -3.9979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -3.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -3.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2569 -2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2944 -3.9969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2569 -2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00272319 > ALDRICH > 686174 > - > - > - > - > 16269315 $$$$ 13 15 0 0 0 0 0 0 0 0 1 V2000 1.7355 -0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7355 -0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 -1.2716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3065 -0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 -1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1224 -0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1224 -0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4079 0.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3999 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 1.1854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00462208 > ALDRICH > 685488 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 8 11 1 0 6 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051764 > ALDRICH > 683914 > - > - > - > - > 16269315 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.5891 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5891 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 -0.9271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 -0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 -0.9256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 2 1 0 0 0 4 11 1 0 0 0 11 12 3 0 0 0 8 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 12 M SMT 1 CN M SBV 1 12 -5.4790 5.3736 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 14 M SMT 2 ^OCH3 M SBV 2 14 -6.5470 6.4013 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023938 > ALDRICH > 673528 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 7.2566 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2566 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7370 -4.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2174 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7370 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6978 -4.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6978 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6978 -2.2604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6603 -2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00094194 > ALDRICH > 685526 > - > - > - > - > 16269315 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 2.1137 -0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1137 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 -0.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 -0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 -0.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 -0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 0.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 -0.8187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 -0.9323 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 0.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 2 1 0 0 0 0 9 14 1 0 0 0 0 8 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02049248 > ALDRICH > 683728 > - > - > - > - > 16269315 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.7849 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 8 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023942 > ALDRICH > 674869 > - > - > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 2.1710 -0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -1.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 -0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 -0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 -1.2313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 -0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2495 -0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 -0.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 0.5688 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07644514 > ALDRICH > 693944 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 4.6981 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2569 -3.7562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2569 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2569 -1.9583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 -4.3542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 3 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00272395 > ALDRICH > 697052 > - > - > - > - > 16269315 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 5.1762 -3.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1762 -4.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 -4.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2154 -4.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2154 -3.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 -3.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7351 -4.3104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2547 -4.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2547 -3.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7351 -3.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6584 -3.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 -2.5125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1780 -2.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2136 -2.2135 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 6 12 1 0 0 0 0 1 11 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 M CHG 2 12 1 14 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024021 > ALDRICH > 683485 > - > - > - > - > 16269315 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 7.2333 -6.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0583 -6.0250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 -5.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 -6.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 -6.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 -6.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1266 -5.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 -5.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -6.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5556 -6.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5556 -5.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8411 -5.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 -7.6319 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 5 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043261 > ALDRICH > 359785 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 1 10 1 0 5 10 2 0 2 11 2 0 7 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02179410 > ALDRICH > 675350 > - > - > - > - > 16269315 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.4289 1.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.7989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -1.0844 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.4149 -1.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -1.7989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 -0.6719 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3010 0.0401 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 -0.2608 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 -1.3840 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 G 15 12 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 13 M SMT 1 CF3 M SBV 1 13 -0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274222 > ALDRICH > 442771 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.1422 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075032 > ALDRICH > 334251 > - > - > - > - > 16269315 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 5.9750 -6.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -7.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -7.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 -7.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 -6.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -5.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -5.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -6.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -7.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -7.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -4.9695 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9767 -4.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -4.5555 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2583 -8.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 7 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 3 4 2 0 0 0 0 10 14 1 0 0 0 0 G 11 7 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 9 M SDI 1 4 5.4600 -5.2400 5.0500 -5.2400 M SMT 1 NO2 M SBV 1 9 0.0000 -0.8300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006791 > ALDRICH > 140325 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.1792 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 -1.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 -1.1319 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 1.1333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 0.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 2 1 0 0 0 5 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 NHNH2 M SBV 1 13 -5.2656 6.5560 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006776 > ALDRICH > 158852 > - > - > - > - > 16269315 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 6.2811 -6.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2811 -7.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5572 -7.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -7.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 -6.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5572 -6.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0049 -7.6941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7289 -7.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7289 -6.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0049 -6.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5572 -8.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5572 -5.3181 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.2211 -7.6324 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 4.7696 -4.7867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -4.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4005 -5.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 1 1 0 0 0 0 3 11 1 0 0 0 0 6 12 1 0 0 0 0 4 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006793 > ALDRICH > 114634 > - > - > - > - > 16269315 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.3542 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -1.2375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 4 2 0 0 0 0 8 2 1 0 0 0 0 9 5 2 0 0 0 0 10 8 2 0 0 0 0 11 3 1 0 0 0 0 12 7 1 0 0 0 0 13 9 1 0 0 0 0 14 12 1 0 0 0 0 15 8 1 0 0 0 0 4 6 1 0 0 0 0 13 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01912773 > ALDRICH > 535648 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 4 1 0 11 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024008 > ALDRICH > 568392 > - > - > - > - > 16269315 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 6.6620 -6.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 -7.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 -7.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0909 -7.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0909 -6.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 -5.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -5.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -6.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -7.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -7.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -5.1722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 -5.9958 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5211 -5.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8091 -6.4069 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 12 8 NO2 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 11 M SDI 1 4 4.8500 -5.9500 4.6500 -6.3000 M SMT 1 NO2 M SBV 1 11 0.7000 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006798 > ALDRICH > 145025 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.1780 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -0.3427 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6069 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 1.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 1.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -0.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -1.5114 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6069 1.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 1.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 2 1 0 0 0 3 11 1 0 0 0 8 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 ^OCH3 M SBV 1 13 -5.7799 6.9856 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009771 > ALDRICH > 229156 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 8 12 2 0 7 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024052 > ALDRICH > 168696 > - > - > - > - > 16269315 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 7.5542 -7.1542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -7.1542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -6.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -6.0583 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9406 -5.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9406 -6.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 -7.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 -6.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 -5.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 -5.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -7.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -6.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 -5.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -5.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 -4.6321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1001 -8.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 1 2 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 6 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 5 1 0 0 0 0 10 15 1 0 0 0 0 7 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012737 > ALDRICH > 305529 > - > - > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 4.4850 -2.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 -3.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9937 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 -3.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5025 -2.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9937 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0113 -3.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5201 -3.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5201 -2.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0113 -2.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0289 -3.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016722 > ALDRICH > 415936 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 4.0082 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7227 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7227 -5.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1516 -7.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8661 -6.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8661 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1516 -5.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5781 -5.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4002 -5.5847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 3 0 0 0 0 G 11 9 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SDI 1 4 7.4400 -5.9000 7.2300 -5.5400 M SMT 1 CN M SBV 1 11 -0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006766 > ALDRICH > 177156 > - > - > - > - > 16269315 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 2.0618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 17 6 1 0 18 17 2 0 17 19 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006750 > ALDRICH > 196479 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.7125 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 4 2 0 0 0 0 6 2 2 0 0 0 0 7 9 2 0 0 0 0 8 5 1 0 0 0 0 9 3 1 0 0 0 0 10 6 1 0 0 0 0 11 3 1 0 0 0 0 12 8 1 0 0 0 0 4 7 1 0 0 0 0 10 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239446 > ALDRICH > 424048 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 8 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006760 > ALDRICH > D184403 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 1 V2000 -0.8586 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8586 -0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0.3828 1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1000 1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0.3828 -1.6517 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1000 -1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 1.6207 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3414 0.4966 0.0000 C 0 0 0 0 0 0 0 0 0 1.6207 -0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 -3.3414 -0.9345 0.0000 C 0 0 0 0 0 0 0 0 0 2.8621 1.2103 0.0000 C 0 0 0 0 0 0 0 0 0 2.8621 -1.6517 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.8621 2.6483 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 6 10 2 0 0 0 7 11 1 0 0 0 9 12 1 0 0 0 11 13 2 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00130079 > ALDRICH > 390119 > - > - > - > - > 16269315 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 6.6203 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6203 -7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 -7.5808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0492 -7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0492 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 -5.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9058 -5.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1913 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1913 -7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9058 -7.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 -5.1087 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4794 -7.5794 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8904 -8.2913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7674 -7.9904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0683 -6.8674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 G 12 9 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 10 M SDI 1 4 4.6000 -7.2600 4.8100 -7.6100 M SMT 1 CF3 M SBV 1 10 0.7100 0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006780 > ALDRICH > 186686 > - > - > - > - > 16269315 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 4.5422 -5.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5422 -6.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 -6.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9742 -6.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9742 -5.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2596 -5.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -6.9390 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.4023 -6.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4023 -5.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -5.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -7.7653 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.6833 -4.4639 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.3995 -4.0541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9671 -4.0541 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 10 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 12 10 NO2 M CHG 4 7 1 11 -1 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 11 M SDI 1 4 6.8800 -4.7300 6.4700 -4.7300 M SMT 1 NO2 M SBV 1 11 0.0000 -0.8200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006738 > ALDRICH > N8141 > - > - > - > - > 16269315 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 0.4167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 4 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 6 1 0 0 0 0 12 13 1 0 0 0 0 13 8 2 0 0 0 0 14 8 1 0 0 0 0 15 7 1 0 0 0 0 6 5 1 0 0 0 0 12 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02227041 > ALDRICH > 535656 > - > - > - > - > 16269315 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.9366 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 2.0611 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -1.1259 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -0.0029 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 0.2981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -1.2389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -2.0611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 -1.2389 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 8 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 3 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 13 M SMT 1 CF3 M SBV 1 13 -3.1313 2.9634 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 16 17 18 19 M SBL 2 1 17 M SMT 2 CF3 M SBV 2 17 -3.8433 2.5509 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075340 > ALDRICH > 346098 > - > - > - > - > 16269315 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.1780 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -0.3104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -1.1326 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1755 -1.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -1.5437 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6069 1.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 2 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 8 14 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 12 M SMT 1 NO2 M SBV 1 12 -5.4239 5.5791 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 14 15 M SBL 2 1 15 M SMT 2 ^OCH3 M SBV 2 15 -5.7799 7.0179 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006802 > ALDRICH > 206571 > - > - > - > - > 16269315 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.5250 -7.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -6.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -7.2792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -6.3667 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9708 -5.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -7.2833 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9708 -5.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -5.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -5.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -6.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2792 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -5.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -5.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 1 2 1 0 0 0 0 5 4 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 4 2 0 0 0 0 9 8 1 0 0 0 0 10 5 2 0 0 0 0 11 9 2 0 0 0 0 12 7 2 0 0 0 0 13 10 1 0 0 0 0 14 13 2 0 0 0 0 11 7 1 0 0 0 0 14 12 1 0 0 0 0 M CHG 2 4 1 6 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149472 > ALDRICH > 122327 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 1 V2000 -0.2069 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2069 1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4448 -1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 1.0276 -1.0690 0.0000 N 0 0 0 0 0 0 0 0 0 1.0172 1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4448 1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6897 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4379 -2.5069 0.0000 Cl 0 0 0 0 0 0 0 0 0 2.2724 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 2.2724 1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6897 1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 3.5138 -1.0690 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 2 0 0 0 6 11 1 0 0 0 9 12 1 0 0 0 7 11 2 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00832077 > ALDRICH > 555614 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 6 11 1 0 9 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006778 > ALDRICH > 105538 > - > - > - > - > 16269315 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 8 12 1 0 11 13 1 0 11 14 2 0 9 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00044850 > ALDRICH > 183245 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4289 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 3 11 1 0 11 12 2 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047619 > ALDRICH > 367796 > - > - > - > - > 16269315 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -1.2346 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 6 11 1 0 9 12 1 0 5 13 1 0 13 14 1 0 13 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038080 > ALDRICH > 521612 > - > - > - > - > 16269315 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 6.8875 -5.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 -5.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 -6.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 -5.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 -6.7083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.8875 -6.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -5.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 -6.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 -5.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 -4.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3208 -5.4750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6125 -4.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -6.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0292 -5.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1708 -7.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1667 -5.5542 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 8.4792 -6.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 -6.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8833 -7.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7667 -7.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1917 -7.2167 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 1 1 0 0 0 0 8 3 2 0 0 0 0 9 2 2 0 0 0 0 10 4 2 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 5 1 0 0 0 0 18 13 1 0 0 0 0 19 15 1 0 0 0 0 20 17 1 0 0 0 0 21 17 1 0 0 0 0 5 3 1 0 0 0 0 14 13 2 0 0 0 0 M CHG 2 11 -1 16 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150870 > ALDRICH > 286745 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.9750 -6.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -7.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -7.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 -7.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4081 -6.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -5.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -5.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -6.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -7.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -7.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -4.9695 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9767 -4.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -4.5555 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 7 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 7 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 10 M SDI 1 4 5.4600 -5.2400 5.0500 -5.2400 M SMT 1 NO2 M SBV 1 10 0.0000 -0.8300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006790 > ALDRICH > N23807 > - > - > - > - > 16269315 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 5.1926 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 -7.5808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 -7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 -5.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3335 -5.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0480 -6.3447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3335 -5.1101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -5.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7636 -7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -7.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9071 -5.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 -7.5794 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4627 -8.2913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 -7.9904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 -6.8674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 1 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 2 1 0 0 0 0 6 14 1 0 0 0 0 12 15 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 G 15 12 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 13 M SDI 1 4 3.1800 -7.2600 3.3900 -7.6200 M SMT 1 CF3 M SBV 1 13 0.7100 0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006771 > ALDRICH > 192961 > - > - > - > - > 16269315 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.7125 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -1.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.0042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 4 2 0 0 0 0 8 2 1 0 0 0 0 9 5 2 0 0 0 0 10 8 2 0 0 0 0 11 3 1 0 0 0 0 12 7 1 0 0 0 0 13 9 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 16 8 1 0 0 0 0 4 6 1 0 0 0 0 13 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00160585 > ALDRICH > 493996 > - > - > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006743 > ALDRICH > 270873 > - > - > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006751 > ALDRICH > 116270 > - > - > - > - > 16269315 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.2333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 5 2 0 0 0 0 4 1 2 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 6 1 0 0 0 0 8 2 2 0 0 0 0 9 2 1 0 0 0 0 10 6 2 0 0 0 0 11 7 2 0 0 0 0 12 9 1 0 0 0 0 13 12 1 0 0 0 0 14 10 1 0 0 0 0 15 14 2 0 0 0 0 3 7 1 0 0 0 0 11 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00957421 > ALDRICH > 550612 > - > - > - > - > 16269315 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.7167 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 6 2 0 0 0 0 12 5 2 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 13 1 0 0 0 0 16 12 1 0 0 0 0 6 4 1 0 0 0 0 16 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863732 > ALDRICH > 515523 > - > - > - > - > 16269315 $$$$ 30 30 0 0 0 0 0 0 0 0 1 V2000 7.7083 -6.4042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4208 -5.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1333 -6.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8843 -5.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8843 -6.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -6.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 -6.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 -5.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -4.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0277 -6.4321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7422 -6.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7422 -5.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0277 -4.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -7.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3718 -7.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3718 -8.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 -8.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8008 -8.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8008 -7.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 -6.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5152 -8.5655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2297 -8.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2297 -7.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5152 -6.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 -9.3877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9601 -5.1345 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 7.9601 -5.9566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9601 -4.3123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1380 -5.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7823 -5.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 13 8 1 0 0 0 0 6 14 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 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 15 1 0 0 0 0 18 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 17 25 1 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 7 10 1 0 0 0 0 10 11 2 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 G 26 0 H2SO4 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 26 27 28 29 30 M SMT 1 H2SO4 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149610 > ALDRICH > 108073 > - > - > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 8 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012091 > ALDRICH > 299642 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 6.6620 -6.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6620 -7.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 -7.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0909 -7.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0909 -6.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 -5.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -5.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -6.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -7.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9475 -7.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5211 -5.9958 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5211 -5.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8091 -6.4069 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 8 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 8 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 10 M SDI 1 4 4.8500 -5.9500 4.6500 -6.3000 M SMT 1 NO2 M SBV 1 10 0.7000 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006799 > ALDRICH > N24005 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 4.2960 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2960 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3352 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3352 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8156 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8549 -3.7562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3745 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3745 -2.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8549 -2.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8923 -3.7552 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8942 -2.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4921 -2.5568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 12 9 1 0 0 0 0 8 11 1 0 0 0 0 1 2 2 0 0 0 0 12 13 3 0 0 0 0 G 12 9 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08437566 > ALDRICH > 687790 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.0684 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 -0.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 -0.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3571 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 -0.8245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 -0.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7828 0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -1.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 1.6508 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 -0.8245 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 5 10 1 0 0 0 3 11 1 0 0 0 6 12 1 0 0 0 2 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006787 > ALDRICH > 24880 > SIGMA > C8133 > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.6975 -1.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 -1.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 -0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 1.2261 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 1 5 1 0 3 6 2 0 7 9 1 0 4 8 1 0 5 9 2 0 8 10 2 0 4 7 2 0 6 10 1 0 7 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006773 > ALDRICH > C70509 > FLUKA > 24095 > - > - > 16269315 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 6.3042 -5.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1292 -5.3125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 -5.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2072 -6.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 -6.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 -6.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 -5.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 -5.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3506 -6.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0651 -6.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0651 -5.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3506 -5.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 -6.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4940 -6.5208 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012734 > ALDRICH > C57103 > FLUKA > 25115 > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.6471 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 6 11 1 0 2 12 1 0 3 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006785 > ALDRICH > D41600 > - > - > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024023 > ALDRICH > 697893 > - > - > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006767 > ALDRICH > 124133 > FLUKA > 16610 > - > - > 16269315 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 0.2603 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2603 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 -0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9747 1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 -0.0553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 1.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 -0.7697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 -1.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 0.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5622 -0.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9772 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 0.8788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 14 3 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 15 11 1 0 0 0 16 15 1 0 0 0 17 16 2 0 0 0 15 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 17 1 0 0 0 20 21 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00168990 > ALDRICH > 519707 > - > - > - > - > 16269315 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.0015 -0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -0.9052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 -0.9225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 -0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4023 -0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6803 0.7163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 0.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4053 0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 -1.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 -0.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 -0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6631 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 3 6 1 0 4 7 1 0 4 8 1 0 8 9 1 0 7 10 1 0 4 11 1 0 5 12 1 0 5 13 1 0 6 14 1 0 6 15 1 0 5 9 1 0 6 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042799 > ALDRICH > 76830 > - > - > - > - > 16269315 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 1.3838 0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 -1.0314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 -0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 0.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 -0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0601 -1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -0.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 0.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 -1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 -0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1658 0.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8706 0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 1 3 1 0 3 4 2 0 1 5 2 0 5 6 1 0 3 7 1 0 4 8 1 0 7 9 2 0 9 10 1 0 1 11 1 0 9 12 1 0 6 13 1 0 6 14 1 0 12 15 1 0 15 16 1 0 2 4 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023883 > ALDRICH > E8260 > FLUKA > 02810 > - > - > 16269315 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.9128 0.0098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 1.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9146 1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 0.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6253 1.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 1.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0606 1.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0589 0.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3421 0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 -0.8153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 0.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4799 -0.8132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 0.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 3 4 2 0 0 0 0 8 9 2 0 0 0 0 4 6 1 0 0 0 0 9 10 1 0 0 0 0 10 5 2 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 5 1 1 0 0 0 0 2 12 1 0 0 0 0 5 6 1 0 0 0 0 12 13 2 0 0 0 0 2 3 1 0 0 0 0 12 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00168972 > ALDRICH > 55088 > - > - > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.6919 -0.4183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 -0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 1.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7177 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 -0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 2 0 2 4 1 0 3 5 1 0 6 7 1 0 5 7 2 0 8 9 1 0 2 8 2 0 4 6 2 0 5 10 1 0 11 9 2 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006810 > ALDRICH > 261769 > FLUKA > 66200 > - > - > 16269315 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.7120 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.5913 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 -0.1674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.2904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 -1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 11 1 0 8 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 13 M SMT 1 CF3 M SBV 1 13 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153105 > ALDRICH > 681946 > - > - > - > - > 16269315 $$$$ 27 28 0 0 0 0 0 0 0 0 1 V2000 -3.3693 1.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3693 1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 0.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9404 1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9404 1.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 0.6123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 1.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 -0.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 1.6192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 2.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 0.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 1.6192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 1.6192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 -1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -1.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 -1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 0.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 -1.6221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 -1.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3952 0.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0338 -2.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 3 11 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 12 16 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 17 2 0 0 0 20 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 26 21 1 0 0 0 19 27 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013095 > ALDRICH > 55100 > SIGMA > H6752 > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4238 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -1.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006807 > SIGMA-ALDRICH > 252565 > ALDRICH > 22019 > FLUKA > 55080 > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4238 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 -1.2362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4238 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.2362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 5 10 1 0 10 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006777 > ALDRICH > H58005 > FLUKA > 55060 > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 6 11 1 0 2 12 1 0 3 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006786 > ALDRICH > D64600 > - > - > - > - > 16269315 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 3.2126 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -2.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 2.0596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 2.4721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 2.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 2.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 2.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 7 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 1 0 16 19 1 0 19 20 1 0 20 21 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06254693 > SIGMA > V4264 > - > - > - > - > 16269315 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 7.6971 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6971 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7363 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7363 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2559 -3.3875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.7755 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2559 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -2.1885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -3.3865 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -3.9854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2559 -3.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7737 -4.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2559 -1.5896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7755 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2835 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8031 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2835 -1.5771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3227 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8423 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 16 2 0 0 0 0 16 9 1 0 0 0 0 9 5 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 2 0 0 0 0 18 17 1 0 0 0 0 17 19 2 0 0 0 0 17 16 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00276022 > ALDRICH > 677701 > - > - > - > - > 16269315 $$$$ 22 25 0 0 0 0 0 0 0 0 1 V2000 0.4331 -0.2495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 0.2495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 -1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 1.0239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2811 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 -2.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8556 -2.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 2.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 2.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5698 1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5698 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 3 6 2 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 2 0 0 0 7 13 1 0 0 0 8 14 1 0 0 0 9 15 1 0 0 0 9 16 1 0 0 0 10 17 2 0 0 0 11 15 2 0 0 0 12 18 1 0 0 0 12 19 1 0 0 0 13 20 2 0 0 0 14 18 2 0 0 0 16 21 2 0 0 0 17 21 1 0 0 0 19 22 2 0 0 0 20 22 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041864 > SIGMA > D6381 > - > - > - > - > 16269315 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006736 > ALDRICH > Q1255 > SIGMA > Q2001 > - > - > 16269315 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 10 11 1 0 0 0 3 12 1 0 0 0 13 1 1 0 0 0 14 13 1 0 0 0 13 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006754 > ALDRICH > D120804 > FLUKA > 95570 > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 4.8627 -2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8627 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 -3.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 -2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4215 -3.5958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9411 -3.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9411 -2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4215 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4589 -3.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3449 -3.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 2 0 0 0 0 2 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06410891 > ALDRICH > 675369 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.4292 -0.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 -0.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -1.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 2 1 0 0 0 0 6 8 1 0 0 0 0 7 3 1 0 0 0 0 8 3 2 0 0 0 0 9 4 1 0 0 0 0 10 12 2 0 0 0 0 11 4 2 0 0 0 0 12 5 1 0 0 0 0 6 5 2 0 0 0 0 11 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00168931 > FLUKA > 08128 > - > - > - > - > 16269315 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 1.0708 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -0.4667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.3583 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -1.2875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.0708 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 2.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 2.0042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.4625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 1.1833 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 0.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 4 3 1 0 0 0 0 5 1 1 0 0 0 0 6 1 2 0 0 0 0 7 4 2 0 0 0 0 8 2 1 0 0 0 0 9 3 2 0 0 0 0 10 1 1 0 0 0 0 11 14 2 0 0 0 0 12 8 1 0 0 0 0 13 8 1 0 0 0 0 14 9 1 0 0 0 0 15 5 2 0 0 0 0 16 10 2 0 0 0 0 17 11 1 0 0 0 0 18 14 1 0 0 0 0 19 10 1 0 0 0 0 2 4 1 0 0 0 0 12 13 1 0 0 0 0 7 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00792458 > ALDRICH > 531901 > - > - > - > - > 16269315 $$$$ 33 34 0 0 0 0 0 0 0 0 1 V2000 0.8685 -7.6195 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 6.5185 -5.2487 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 9.1211 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1211 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8356 -7.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5500 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5500 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8356 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4066 -5.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6922 -6.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6922 -7.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4066 -7.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4066 -8.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4066 -5.1737 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 9.2035 -4.9601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4066 -4.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9802 -7.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1552 -7.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -7.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 -6.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0927 -6.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 -7.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0927 -8.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 -8.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -6.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 -5.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0927 -5.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 -6.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -7.6444 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 2.8644 -8.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -6.8194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 -7.6538 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4523 -5.1215 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 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 4 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 3 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 11 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 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 20 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 21 1 0 0 0 0 22 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 14 33 1 0 0 0 0 M CHG 4 1 1 2 1 32 -1 33 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006796 > ALDRICH > 301906 > - > - > - > - > 16269315 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.9366 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -0.8250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -1.6471 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -1.5356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9212 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 -0.1116 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 3 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 8 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 13 M SMT 1 CF3 M SBV 1 13 -3.8647 2.7443 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 16 17 18 19 M SBL 2 1 17 M SMT 2 CF3 M SBV 2 17 -3.1528 3.1553 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075104 > ALDRICH > 337633 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 1 V2000 -0.7276 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.7276 1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0.5207 -1.1241 0.0000 N 0 0 0 0 0 0 0 0 0 -1.9759 -1.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0.5207 1.7172 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9759 1.7172 0.0000 C 0 0 0 0 0 0 0 0 0 1.7690 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2241 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 1.7690 1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 -3.2241 1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 3.0172 -1.1241 0.0000 C 0 0 0 0 0 0 0 0 0 4.2655 -1.8345 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 6 10 2 0 0 0 7 11 1 0 0 0 11 12 3 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134341 > ALDRICH > 368946 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.0014 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 -0.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7158 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 0.8235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 10 1 0 8 11 1 0 4 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041233 > ALDRICH > 640484 > - > - > - > - > 16269315 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.3737 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 2.8832 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.2361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 -2.0611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -2.8832 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4813 -2.0611 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 6 11 1 0 0 0 3 15 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 12 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 16 17 18 19 M SBL 1 1 17 M SMT 1 CF3 M SBV 1 17 -6.7178 5.6103 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07369729 > ALDRICH > 648507 > - > - > - > - > 16269315 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -1.0705 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011568 > ALDRICH > 299650 > - > - > - > - > 16269315 $$$$ 36 37 0 0 0 0 0 0 0 0 1 V2000 5.2875 -7.8250 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1583 -5.7917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0042 -8.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -8.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -9.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -9.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -9.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 -6.8375 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 6.4542 -6.8375 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 5.2792 -7.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 -6.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 -3.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -10.2958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 -5.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7167 -9.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -7.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -5.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5375 -6.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -6.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 -6.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -7.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -6.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -9.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 -4.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4292 -8.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 1 1 0 0 0 0 7 4 2 0 0 0 0 8 3 1 0 0 0 0 9 8 2 0 0 0 0 10 7 1 0 0 0 0 11 5 1 0 0 0 0 12 6 2 0 0 0 0 15 1 1 0 0 0 0 16 25 1 0 0 0 0 17 10 1 0 0 0 0 18 9 1 0 0 0 0 19 3 1 0 0 0 0 20 4 1 0 0 0 0 21 7 1 0 0 0 0 22 8 1 0 0 0 0 23 6 1 0 0 0 0 24 5 1 0 0 0 0 25 30 1 0 0 0 0 26 15 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 26 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 27 1 0 0 0 0 33 22 2 0 0 0 0 34 36 1 0 0 0 0 35 19 2 0 0 0 0 36 20 2 0 0 0 0 12 9 1 0 0 0 0 33 35 1 0 0 0 0 10 11 2 0 0 0 0 34 21 2 0 0 0 0 M CHG 4 1 1 2 1 13 -1 14 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191973 > ALDRICH > 399930 > - > - > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006805 > ALDRICH > 264911 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.7125 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 -0.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 3 1 0 0 0 0 10 6 2 0 0 0 0 11 3 1 0 0 0 0 12 8 1 0 0 0 0 4 7 1 0 0 0 0 8 5 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427192 > ALDRICH > 557773 > - > - > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00024024 > ALDRICH > 375098 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 4 11 1 0 9 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006763 > ALDRICH > 145645 > - > - > - > - > 16269315 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 6.6203 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6203 -7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 -7.5808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0492 -7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0492 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 -5.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9058 -5.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1913 -6.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1913 -7.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9058 -7.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3348 -5.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4794 -7.5794 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8904 -8.2913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7674 -7.9904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0683 -6.8674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 2 1 0 0 0 0 6 11 1 0 0 0 0 9 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 G 12 9 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 10 M SDI 1 4 4.6000 -7.2600 4.8100 -7.6100 M SMT 1 CF3 M SBV 1 10 0.7100 0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006779 > ALDRICH > 184217 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 8 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006758 > ALDRICH > H43806 > - > - > - > - > 16269315 $$$$ 11 12 0 0 0 1 V2000 0.1103 0.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0.1103 -0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1345 1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 1.3552 1.6897 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1345 -1.1828 0.0000 C 0 0 0 0 0 0 0 0 0 1.3552 -1.1828 0.0000 N 0 0 0 0 0 0 0 0 0 -2.3586 0.9793 0.0000 C 0 0 0 0 0 0 0 0 0 2.6000 0.9793 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3586 -0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1345 -2.6000 0.0000 Br 0 0 0 0 0 0 0 0 0 2.6000 -0.4552 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 2 0 0 0 5 9 2 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 9 1 0 0 0 8 11 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191859 > ALDRICH > 384348 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 8 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006745 > ALDRICH > H43601 > - > - > - > - > 16269315 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 7.6971 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6971 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7363 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7363 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2559 -3.3875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 9.7755 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2559 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -2.1885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 -3.3865 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -3.9854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2559 -3.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7737 -4.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2559 -1.5896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7755 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2835 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8031 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2835 -1.5771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3227 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8423 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 16 2 0 0 0 0 16 9 1 0 0 0 0 9 5 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 7 13 1 0 0 0 0 13 14 1 0 0 0 0 9 15 2 0 0 0 0 18 17 1 0 0 0 0 17 19 2 0 0 0 0 17 16 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00276022 > ALDRICH > 540226 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.1780 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 -0.9271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 2 1 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 12 M SMT 1 ^OCH3 M SBV 1 12 -6.8811 5.3442 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006800 > ALDRICH > 183067 > FLUKA > 64950 > - > - > 16269315 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 6 11 1 0 2 12 1 0 3 13 1 0 8 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00023984 > ALDRICH > 130532 > - > - > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 5 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014661 > ALDRICH > 382493 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.6471 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 6 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 5 1 0 3 12 1 0 2 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006789 > ALDRICH > D123609 > - > - > - > - > 16269315 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 10 11 2 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006295 > FLUKA > 22690 > - > - > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006804 > ALDRICH > 108928 > FLUKA > 66180 > - > - > 16269315 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.1968 -6.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1968 -7.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 -7.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6257 -7.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6257 -6.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 -5.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3402 -7.5815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0547 -7.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0547 -6.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3402 -5.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3402 -5.1065 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4823 -7.5815 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8934 -8.2935 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7703 -7.9926 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 -6.8695 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 G 12 2 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 10 M SDI 1 4 4.6100 -7.2600 4.8200 -7.6200 M SMT 1 CF3 M SBV 1 10 0.7200 0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006775 > ALDRICH > 186023 > - > - > - > - > 16269315 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.3737 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 1.2346 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -2.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 2.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 6 11 1 0 0 0 3 12 1 0 0 0 11 13 2 0 0 0 11 14 2 0 0 0 11 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006795 > SIGMA > H1129 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 1 V2000 -0.1002 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 -0.1002 -0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4321 1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 1.2243 1.5953 0.0000 C 0 0 0 0 0 0 0 0 0 1.2243 -1.4951 0.0000 N 0 0 0 0 0 0 0 0 0 -1.4321 -1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7788 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 2.5525 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 2.5525 -0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7788 -0.7197 0.0000 C 0 0 0 0 0 0 0 0 0 -4.1069 1.5953 0.0000 Cl 0 0 0 0 0 0 0 0 0 3.8843 -1.4951 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 2 0 0 0 5 9 2 0 0 0 6 10 2 0 0 0 7 11 1 0 0 0 9 12 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427194 > ALDRICH > 557803 > - > - > - > - > 16269315 $$$$ 28 29 0 0 1 0 0 0 0 0 1 V2000 -1.7367 -1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7367 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3077 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3077 -1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 -2.5394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 -1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 -0.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 0.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 0.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 0.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -0.4511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 -0.8909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1606 -1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9471 1.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -0.7178 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5668 -2.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 1 24 1 0 0 0 11 10 1 0 0 0 11 12 1 6 0 0 13 14 1 0 0 0 14 15 1 0 0 0 13 16 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 18 17 1 0 0 0 14 19 1 0 0 0 18 20 1 0 0 0 20 19 1 0 0 0 11 13 1 0 0 0 13 21 1 6 0 0 20 22 1 6 0 0 23 22 2 0 0 0 24 25 1 0 0 0 18 26 1 6 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00198101 > ALDRICH > Q0750 > - > - > - > - > 16269315 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 2 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 10 14 1 0 0 0 8 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051343 > SIGMA > C9277 > - > - > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 3 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006809 > ALDRICH > 260789 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 4.5461 -6.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -5.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -5.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -5.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -6.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -5.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -5.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 -6.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -6.7459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2605 -7.5680 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.9725 -7.9791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 -7.9791 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 6 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 6 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 10 M SDI 1 4 5.0500 -7.2900 5.4600 -7.2900 M SMT 1 NO2 M SBV 1 10 0.0000 0.8200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006806 > ALDRICH > 130273 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 1 0 10 11 2 0 8 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06200689 > ALDRICH > 576255 > - > - > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 8 11 1 0 6 12 1 0 4 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00041442 > ALDRICH > 586501 > - > - > - > - > 16269315 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.3737 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3737 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -1.2389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 -2.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 1.2361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 2.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6592 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 15 1 0 0 0 15 1 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 3 10 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 11 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149482 > ALDRICH > H58757 > FLUKA > 55110 > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 4.2949 -2.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 -3.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0093 -3.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 -3.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7238 -2.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0093 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 -3.8063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1527 -3.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1527 -2.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 -2.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.1479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5759 -1.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 1 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 G 11 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 10 M SDI 1 4 3.9100 -2.1000 3.7000 -2.4600 M SMT 1 OCH3 M SBV 1 10 0.7200 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00090494 > ALDRICH > 596140 > - > - > - > - > 16269315 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.6917 -6.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -5.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9917 -6.0333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4083 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 -5.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -6.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4083 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -6.0292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 1 1 0 0 0 0 6 1 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 9 4 1 0 0 0 0 10 9 2 0 0 0 0 11 6 1 0 0 0 0 12 5 1 0 0 0 0 3 8 1 0 0 0 0 7 2 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05664315 > ALDRICH > 594164 > - > - > - > - > 16269315 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -2.5006 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.2374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 1.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 1.6485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 11 2 0 11 5 1 0 8 10 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 2 0 10 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006749 > ALDRICH > 153672 > - > - > - > - > 16269315 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006772 > ALDRICH > 232289 > FLUKA > 07338 > - > - > 16269315 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 7.1698 -2.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6502 -2.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6502 -3.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 -3.8979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6894 -3.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6894 -2.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1306 -2.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6109 -2.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6109 -3.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1306 -3.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 -2.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 -2.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 -2.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0913 -3.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 3 1 0 0 0 0 11 8 1 0 0 0 0 13 11 1 0 0 0 0 11 12 2 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 G 13 11 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 0.5100 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08692534 > ALDRICH > 702374 > - > - > - > - > 16269315 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00006736 > ALDRICH > 453544 > SIGMA > Q2001 > - > - > 16269315 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 11 1 0 5 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 ^OCH3 M SBV 1 13 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00169015 > ALDRICH > 699896 > - > - > - > - > 16269315 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 4 11 1 0 6 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00837761 > ALDRICH > 706906 > - > - > - > - > 16269315 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 2.7814 -2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 -3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 -3.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8207 -3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8207 -2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 -2.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 -3.5687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8599 -3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8599 -2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 -2.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3403 -1.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3795 -3.5687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8991 -3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4187 -3.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4187 -4.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9383 -4.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4580 -4.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4580 -3.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9383 -3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9752 -4.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4930 -4.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 12 8 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 17 20 1 0 0 0 0 1 2 2 0 0 0 0 20 21 1 0 0 0 0 G 20 17 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 21 M SMT 1 OCH3 M SBV 1 21 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD11656168 > ALDRICH > 701440 > - > - > - > - > 16269315 $$$$