15 15 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -1.1319 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 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 2 12 1 0 0 0 12 13 1 0 0 0 4 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 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -6.6012 3.2581 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 12 M SMT 2 ^OCH3 M SBV 2 12 -6.9572 3.4636 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 14 15 M SBL 3 1 14 M SMT 3 OCH3 M SBV 3 14 -5.8892 3.2581 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008726 > ALDRICH > 189812 > - > - > - > - > 16350758 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0705 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 11 12 1 0 2 13 1 0 13 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 0.0000 0.8221 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 13 M SMT 2 ^OCH3 M SBV 2 13 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008772 > ALDRICH > 141216 > - > - > - > - > 16350758 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 1 0 9 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001728 > ALDRICH > M82906 > - > - > - > - > 16350758 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.8247 1.0027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1245 0.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8305 -0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1937 1.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 -1.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1937 -1.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1937 2.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2178 0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 -2.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2178 -0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 2.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 -1.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1245 -0.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 -2.8575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008738 > ALDRICH > T68101 > - > - > - > - > 16350758 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 5 1 0 0 0 10 11 2 0 0 0 7 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001691 > ALDRICH > M83007 > - > - > - > - > 16350758 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 2 0 0 0 3 8 2 0 0 0 1 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051846 > ALDRICH > 346578 > - > - > - > - > 16350758 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.2535 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5391 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7305 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -1.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2535 1.2361 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5415 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 0.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 2 7 1 0 7 8 1 0 8 9 1 0 9 3 1 0 9 10 2 0 8 11 1 0 11 12 2 0 11 13 1 0 7 14 2 0 4 15 1 0 15 16 2 0 15 17 1 0 M CHG 2 15 1 17 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 15 16 17 M SBL 1 1 16 M SMT 1 NO2 M SBV 1 16 0.0000 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00728684 > ALDRICH > 539805 > FLUKA > 70324 > - > - > 16350758 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.1447 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.2346 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 9 2 0 0 0 9 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 2 10 1 0 0 0 11 7 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000107 > ALDRICH > 221414 > - > - > - > - > 16350758 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7628 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 3.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 -3.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2796 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2796 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2796 -0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009512 > ALDRICH > H12455 > - > - > - > - > 16350758 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -2.0637 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1498 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1498 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 1.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 7 10 2 0 11 8 1 0 12 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00799537 > ALDRICH > 462713 > - > - > - > - > 16350758 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.7170 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.5146 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1434 1.3367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.1035 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 8 1 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 2 2 0 0 0 3 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 8 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -3.3043 3.0175 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 15 16 17 M SBL 2 1 15 M SMT 2 ^NO2 M SBV 2 15 -4.3723 3.6341 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093743 > ALDRICH > 521914 > - > - > - > - > 16350758 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 1.2989 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009516 > ALDRICH > 136999 > - > - > - > - > 16350758 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.6604 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 9 2 0 0 0 9 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 2 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017256 > ALDRICH > 357642 > - > - > - > - > 16350758 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.2621 0.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 -1.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 0.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 0.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 -1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6162 -1.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 -0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6162 0.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8118 0.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 0.4228 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6289 1.3276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 5 1 0 1 12 1 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075202 > ALDRICH > 340669 > - > - > - > - > 16350758 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7874 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 2 7 1 0 0 0 8 5 1 0 0 0 9 8 2 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026243 > ALDRICH > 137243 > - > - > - > - > 16350758 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.7849 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 10 1 0 0 0 10 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 6 9 2 0 0 0 9 7 1 0 0 0 7 8 2 0 0 0 8 4 1 0 0 0 7 11 1 0 0 0 12 8 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012131 > ALDRICH > 303054 > - > - > - > - > 16350758 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.1409 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 10 1 0 0 0 10 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 6 9 2 0 0 0 9 7 1 0 0 0 7 8 2 0 0 0 8 4 1 0 0 0 11 8 1 0 0 0 7 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003963 > ALDRICH > 205664 > - > - > - > - > 16350758 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.6735 3.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 2.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 6.6556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 2.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 3.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3039 3.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 2.6541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3039 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2240 2.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2240 4.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -0.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2240 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 -6.6556 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012481 > ALDRICH > D144800 > - > - > - > - > 16350758 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.0012 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 9 2 0 0 0 9 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 2 10 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017500 > ALDRICH > 389250 > - > - > - > - > 16350758 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.5299 0.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8909 0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -0.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0572 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7564 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7564 1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7564 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5299 -0.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 -1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 -1.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5299 0.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 3 5 1 0 4 6 1 0 7 8 1 0 6 8 1 0 9 12 1 0 10 13 1 0 5 11 1 0 11 12 1 0 7 13 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003722 > ALDRICH > C97458 > FLUKA > 28730 > - > - > 16350758 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 3.9130 -2.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 -3.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 -4.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 -3.7379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 -2.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 -2.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 -1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 -1.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3396 -1.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 -2.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6249 -4.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -2.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 3 11 1 0 0 0 0 2 3 1 0 0 0 0 1 12 1 0 0 0 0 G 10 5 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 10 M SBL 1 1 8 M SDI 1 4 5.9200 -2.8000 5.7100 -2.4400 M SMT 1 OCH3 M SBV 1 8 -0.7200 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008735 > ALDRICH > 92220 > - > - > - > - > 16350758 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 5.7975 -2.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3131 -3.2278 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3115 -3.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -4.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2724 -3.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 -4.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -3.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 -3.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7584 -2.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2739 -3.2138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7975 -2.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8367 -2.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 1 10 1 0 0 0 0 5 10 2 0 0 0 0 1 11 2 0 0 0 0 2 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001690 > ALDRICH > 163228 > - > - > - > - > 16350758 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -0.3843 -0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 -0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6229 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 0.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4139 0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6229 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 -0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0265 1.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -1.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 -0.2234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 0.3444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 -1.2971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2386 0.9280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 1 5 1 0 5 6 1 0 4 6 1 0 6 7 1 0 2 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 1 1 0 8 12 2 0 11 13 2 0 1 14 1 1 5 15 1 1 2 16 1 1 6 17 1 6 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00083094 > ALDRICH > 341800 > - > - > - > - > 16350758 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.1447 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 9 2 0 0 0 9 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 2 10 1 0 0 0 11 7 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009719 > ALDRICH > 245143 > - > - > - > - > 16350758 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7628 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 3.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 -3.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2796 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4165 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2796 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2796 -0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009512 > ALDRICH > 311065 > - > - > - > - > 16350758 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.0297 1.4443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 0.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 0.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 -1.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 1.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 -1.8334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 0.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 1.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 1.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 6 9 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 11 2 0 0 0 9 12 1 0 0 0 10 13 2 0 0 0 12 14 2 0 0 0 13 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > S______P8251 > SIGMA > P8251 > - > - > - > - > 16350758 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 5 1 0 0 0 7 11 2 0 0 0 2 12 1 0 0 0 12 13 1 0 0 0 1 14 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 ^OCH3 M SBV 1 13 -4.7443 3.6176 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 14 15 M SBL 2 1 15 M SMT 2 ^OCH3 M SBV 2 15 -4.3883 4.2342 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134100 > ALDRICH > 273937 > - > - > - > - > 16350758 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 4 11 1 0 11 12 1 0 2 13 1 0 13 14 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 ^OCH3 M SBV 1 13 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192065 > ALDRICH > 410667 > - > - > - > - > 16350758 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 7 11 2 0 0 0 9 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026486 > ALDRICH > 59920 > - > - > - > - > 16350758 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.2988 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009583 > ALDRICH > U1303 > FLUKA > 68160 > - > - > 16350758 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.4357 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 1.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.7169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.7247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -1.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 2 1 0 0 0 9 10 2 0 0 0 4 11 1 0 0 0 11 12 1 0 0 0 5 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 12 M SMT 1 ^OCH3 M SBV 1 12 -4.9047 4.3177 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 14 M SMT 2 ^OCH3 M SBV 2 14 -5.2607 3.7011 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003790 > ALDRICH > 147826 > FLUKA > 38765 > - > - > 16350758 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.0357 0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 -0.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -1.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 -1.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6205 -0.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 0.1239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 0.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 1.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6308 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6205 -0.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0254 -0.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 1 1 0 7 8 2 0 1 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004144 > ALDRICH > B10587 > FLUKA > 12796 > - > - > 16350758 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 7 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009480 > ALDRICH > V659 > FLUKA > 94595 > - > - > 16350758 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 1.1929 -1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7125 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -0.2021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 -0.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 -1.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7892 -0.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7892 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001629 > ALDRICH > P22273 > FLUKA > 78328 > - > - > 16350758 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.4128 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3016 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3016 -0.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 -0.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 1.2444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 -0.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 -0.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5916 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 -1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 1.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 2 0 0 0 4 8 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 9 1 1 0 0 0 2 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 ^OCH3 M SBV 1 13 -6.1559 5.1741 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00132975 > ALDRICH > B6531 > - > - > - > - > 16350758 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.4114 -6.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4114 -7.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1247 -7.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8351 -7.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8351 -6.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1247 -6.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5484 -7.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 -7.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2591 -6.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5484 -6.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5484 -5.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -7.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -7.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 10 11 2 0 0 0 0 2 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001695 > ALDRICH > M25589 > FLUKA > 65360 > - > - > 16350758 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.0292 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0448 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 -0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0448 0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 5 1 0 0 0 9 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003715 > ALDRICH > 101869 > FLUKA > 30023 > - > - > 16350758 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 6.6356 -6.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6269 -7.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3402 -6.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 -7.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3545 -5.2713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 -6.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3402 -7.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0564 -7.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 -6.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 -7.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -6.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 2 0 0 0 0 10 11 1 0 0 0 0 4 11 2 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001696 > ALDRICH > 163368 > FLUKA > 65356 > - > - > 16350758 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 2.8455 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4165 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042852 > ALDRICH > 13622 > - > - > - > - > 16350758 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.0001 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4409 -0.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 -0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 -0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 -0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 -0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 2 3 2 0 1 4 1 0 1 5 1 0 1 6 1 0 5 7 1 0 6 8 1 0 4 9 2 0 4 10 1 0 9 11 1 0 10 12 2 0 12 13 1 0 2 7 1 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001641 > ALDRICH > 196231 > FLUKA > 78330 > - > - > 16350758 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 7 11 2 0 0 0 9 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026486 > ALDRICH > 444634 > - > - > - > - > 16350758 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 2 0 0 0 4 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 4 1 0 0 0 11 7 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 11 1 0 0 0 15 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00035814 > ALDRICH > 536377 > - > - > - > - > 16350758 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.1861 1.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 2.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -2.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -2.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -2.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 4 5 6 7 8 9 10 11 12 13 M SBL 1 1 3 M SMT 1 CH2(CH2)8CH3 M SBV 1 3 -0.5221 1.8376 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015064 > ALDRICH > 30720 > - > - > - > - > 16350758 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 6.6813 -0.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6813 -1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2493 -2.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8206 -3.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9669 -1.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9706 -2.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5349 -2.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2479 -3.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8206 -2.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5335 -4.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3999 -1.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -4.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 -3.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 0 0 0 4 10 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 2 11 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 G 12 4 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 11 M SDI 1 4 3.2200 -3.8600 3.4300 -4.2100 M SMT 1 OCH3 M SBV 1 11 0.7200 0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008791 > ALDRICH > M19600 > FLUKA > 65161 > - > - > 16350758 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 5 1 0 0 0 10 11 2 0 0 0 3 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -8.7189 6.3089 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001692 > ALDRICH > 113115 > FLUKA > 65354 > - > - > 16350758 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 0.2392 -0.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7293 -0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2496 0.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 -0.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 0.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9612 -0.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9723 -0.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 -0.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5106 1.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4881 -1.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 2 6 1 0 6 7 2 0 6 8 1 0 4 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 5 1 0 3 13 2 0 1 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00466278 > ALDRICH > 539791 > - > - > - > - > 16350758 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.8414 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 8 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008844 > ALDRICH > 280925 > - > - > - > - > 16350758 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 0.7134 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.4096 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0179 -0.7106 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 7 8 2 0 0 0 2 9 1 0 0 0 4 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 12 M SMT 1 CF3 M SBV 1 12 -5.8867 2.7428 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00151856 > ALDRICH > 420476 > - > - > - > - > 16350758 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 5 1 0 0 0 9 11 2 0 0 0 1 12 1 0 0 0 12 13 1 0 0 0 2 14 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 ^OCH3 M SBV 1 13 -7.9455 6.5302 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 14 15 M SBL 2 1 15 M SMT 2 ^OCH3 M SBV 2 15 -8.3015 5.9136 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009687 > ALDRICH > 229261 > - > - > - > - > 16350758 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.7549 -4.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 -5.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 -6.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 -5.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4568 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -6.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3511 -4.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1990 -6.1308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -5.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -4.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 -6.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 2 0 0 0 0 5 9 2 0 0 0 0 10 11 2 0 0 0 0 8 11 1 0 0 0 0 2 4 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001730 > ALDRICH > 164186 > - > - > - > - > 16350758 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.0712 0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 1.2289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 0.1902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 -1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 -0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 2 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012276 > ALDRICH > 305987 > - > - > - > - > 16350758 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.4277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.4277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 1.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 1.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 2 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 2 2 0 12 13 1 0 13 14 1 0 14 3 1 0 14 15 2 0 13 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014473 > ALDRICH > 496383 > - > - > - > - > 16350758 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 7 4 1 0 8 7 1 0 3 9 2 0 6 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00019539 > ALDRICH > 189162 > - > - > - > - > 16350758 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 3 1 0 10 11 2 0 9 12 1 0 12 13 1 0 12 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001689 > ALDRICH > 150371 > - > - > - > - > 16350758 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8548 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 10 1 0 0 0 10 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 6 9 2 0 0 0 9 7 1 0 0 0 7 8 2 0 0 0 8 4 1 0 0 0 11 8 1 0 0 0 12 11 1 0 0 0 11 13 2 0 0 0 6 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134475 > ALDRICH > 378518 > - > - > - > - > 16350758 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -1.3558 -1.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 -1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -1.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 -0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 -0.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -0.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 -0.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 -0.8609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 -0.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6806 1.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 1.3310 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 0 12 2 1 0 12 3 1 1 13 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 5 9 1 0 5 7 1 0 6 8 1 0 6 9 1 0 5 10 1 6 6 11 1 6 12 13 1 0 4 14 1 1 14 15 2 0 14 16 1 0 16 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074740 > ALDRICH > 149292 > - > - > - > - > 16350758 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -1.3558 -1.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 -1.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -1.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 -0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 -0.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 -0.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 -0.2296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 -0.8609 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 -0.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6806 1.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 0 12 2 1 0 12 3 1 1 13 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 5 9 1 0 5 7 1 0 6 8 1 0 6 9 1 0 5 10 1 6 6 11 1 6 12 13 1 0 4 14 1 1 14 15 2 0 14 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074739 > ALDRICH > 148237 > - > - > - > - > 16350758 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 1.0154 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 0.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 -0.9959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 -0.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 0.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 0.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 0.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 -0.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9949 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 -0.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 3 4 1 0 0 0 4 2 1 0 0 0 2 5 2 0 0 0 4 6 2 0 0 0 3 7 1 0 0 0 1 8 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 7 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037150 > ALDRICH > 339792 > - > - > - > - > 16350758 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.4969 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.4132 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 10 1 0 0 0 10 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 6 9 2 0 0 0 9 7 1 0 0 0 7 8 2 0 0 0 8 4 1 0 0 0 7 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004109 > ALDRICH > 105120 > - > - > - > - > 16350758 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 2.5006 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 6 8 1 0 5 9 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 9 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002281 > ALDRICH > 209473 > - > - > - > - > 16350758 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 10 8 1 0 0 0 8 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 2 5 1 0 0 0 5 9 1 0 0 0 9 6 1 0 0 0 6 7 1 0 0 0 7 3 1 0 0 0 6 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 ^OCH3 M SBV 1 13 -7.6999 4.2969 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001729 > ALDRICH > 184063 > - > - > - > - > 16350758 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 1.8527 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 2 0 0 0 3 8 2 0 0 0 1 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 12 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00052452 > ALDRICH > 539783 > - > - > - > - > 16350758 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 6.7494 -6.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7494 -5.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 -5.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3205 -5.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3205 -6.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 -6.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5298 -6.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0147 -6.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5298 -5.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7839 -7.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0338 -4.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -3.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -5.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 -4.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 7 10 2 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 13 14 1 0 0 0 0 G 11 3 OCH3 G 13 4 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 11 12 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 0.0000 -0.8300 M SAL 2 2 13 14 M SBL 2 1 10 M SMT 2 OCH3 M SBV 2 10 0.7200 -0.4200 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00463187 > ALDRICH > 568252 > - > - > - > - > 16350758 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.4128 -5.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -6.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1313 -7.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 -6.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 -5.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1313 -5.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5562 -7.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2747 -6.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2747 -5.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5562 -5.4403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5562 -4.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8452 -4.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 -4.6154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1295 -7.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8457 -8.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 10 11 2 0 0 0 0 6 13 1 0 0 0 0 3 14 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 G 13 6 CH3O G 14 3 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 12 13 M SBL 1 1 10 M SMT 1 CH3O M SBV 1 10 0.0000 -0.8200 M SAL 2 2 14 15 M SBL 2 1 11 M SMT 2 OCH3 M SBV 2 11 0.0000 0.8300 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03701612 > ALDRICH > 569658 > - > - > - > - > 16350758 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.7121 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 5 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004108 > ALDRICH > 134775 > FLUKA > 68000 > - > - > 16350758 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.6962 0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 -0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 -1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 -1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4095 1.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 1 0 3 5 1 0 5 6 2 0 1 7 1 0 2 8 2 0 4 9 2 0 8 10 1 0 9 11 1 0 4 6 1 0 10 11 2 0 7 12 2 0 7 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004013 > ALDRICH > 276766 > FLUKA > 67990 > - > - > 16350758 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 7 12 2 0 0 0 8 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009659 > FLUKA > 31604 > - > - > - > - > 16350758 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 5 11 1 0 10 12 2 0 2 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001687 > ALDRICH > M65157 > - > - > - > - > 16350758 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 1.3062 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 1.3374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 -0.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3742 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -0.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 -1.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 8 1 0 0 0 2 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -6.7974 4.2987 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001296 > ALDRICH > C119806 > - > - > - > - > 16350758 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 9 2 0 0 0 9 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 2 10 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00027200 > ALDRICH > 540641 > - > - > - > - > 16350758 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.8402 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4113 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 9 1 0 0 0 7 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001326 > ALDRICH > 108367 > - > - > - > - > 16350758 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -2.6611 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6611 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9466 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9466 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 -0.8207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 -1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 0.4137 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 7 10 2 0 0 0 8 11 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012214 > ALDRICH > 311162 > - > - > - > - > 16350758 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008848 > ALDRICH > 155756 > - > - > - > - > 16350758 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.3560 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.8520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 4 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 9 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00068015 > ALDRICH > 632759 > - > - > - > - > 16350758 $$$$ 14 15 0 0 0 1 V2000 0.5100 1.1600 0.0000 C 0 0 3 0 0 0 0 0 0 -0.3000 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0.9700 0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 1.4300 1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1100 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3000 2.5500 0.0000 O 0 0 0 0 0 0 0 0 0 -1.9200 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1100 0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7300 0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7300 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9200 -0.2600 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5300 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 -4.3400 0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3400 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 1 1 0 0 0 4 1 1 0 0 0 5 2 1 0 0 0 6 2 2 0 0 0 7 5 1 0 0 0 8 5 2 0 0 0 9 11 2 0 0 0 10 7 2 0 0 0 11 8 1 0 0 0 12 9 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 3 4 1 0 0 0 10 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04974106 > ALDRICH > 593559 > - > - > - > - > 16350758 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 4.1793 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 -3.4583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2186 -2.8583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6990 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7382 -3.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2578 -3.4583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2578 -2.8583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7382 -2.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7774 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2970 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2970 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7774 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 -4.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2578 -2.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 9 1 0 0 0 0 4 15 1 0 0 0 0 9 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00151157 > ALDRICH > H24402 > - > - > - > - > 16350758 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4395 0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3855 0.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 1.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9147 1.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 11 12 1 0 10 12 1 0 6 11 1 0 12 13 2 0 11 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003805 > ALDRICH > A201 > FLUKA > 00040 > - > - > 16350758 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 4.4115 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4115 -3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 -3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 -4.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 -3.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2115 -3.5083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2115 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 -2.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 -2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6342 -2.4855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6348 -3.9317 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0573 -4.0865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7896 -3.3542 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4 1 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 4 1 0 0 0 0 9 13 2 0 0 0 0 8 14 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 G 14 8 NO2 M CHG 2 14 1 16 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 14 15 16 M SBL 1 1 12 M SMT 1 NO2 M SBV 1 12 -0.4300 0.4200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015363 > ALDRICH > 518875 > - > - > - > - > 16350758 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 1.2361 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5216 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6627 1.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -0.4132 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 0.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6627 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8404 0.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 3 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 12 M SMT 1 ^t-Bu M SBV 1 12 0.8250 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06411307 > ALDRICH > 638153 > - > - > - > - > 16350758 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.5921 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3066 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 1.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -0.4132 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 0.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 0.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 2 0 5 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 12 M SMT 1 t-Bu M SBV 1 12 -0.8250 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06798094 > ALDRICH > 643939 > - > - > - > - > 16350758 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 7 5 1 0 8 7 1 0 4 9 1 0 6 10 2 0 3 11 1 0 12 11 1 0 13 12 1 0 14 13 1 0 11 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001579 > ALDRICH > 127248 > - > - > - > - > 16350758 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7157 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 4 11 1 0 3 12 1 0 12 13 1 0 13 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05865197 > ALDRICH > 634905 > - > - > - > - > 16350758 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.6390 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1586 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 -3.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1942 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1942 -2.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7102 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1193 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1193 -4.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6390 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 -3.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 -4.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 1 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 1 1 0 0 0 0 9 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 G 12 9 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 0.5200 0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017251 > ALDRICH > 691224 > - > - > - > - > 16350758 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.4299 -2.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4299 -3.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1443 -4.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8588 -3.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8588 -2.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1443 -2.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -2.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2828 -2.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -1.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5708 -4.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -4.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1443 -1.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0035 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4299 -1.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 10 1 0 0 0 0 2 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 7 9 2 0 0 0 0 10 14 1 0 0 0 0 6 12 1 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017238 > ALDRICH > 630594 > - > - > - > - > 16350758 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.1447 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.4139 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 9 2 0 0 0 9 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 10 7 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 2 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 ^OCH3 M SBV 1 13 -10.4781 3.3272 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00018995 > ALDRICH > 544795 > - > - > - > - > 16350758 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.7640 -6.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 -7.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 -8.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1929 -7.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1929 -6.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 -6.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 -5.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7598 -5.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1887 -5.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1887 -4.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -6.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6238 -6.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 -8.9772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4809 -9.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 5 11 1 0 0 0 0 3 13 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 13 14 1 0 0 0 0 G 11 5 OMe G 13 3 OMe M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 11 12 M SBL 1 1 8 M SMT 1 OMe M SBV 1 8 -0.7200 -0.4200 M SAL 2 2 13 14 M SBL 2 1 9 M SMT 2 OMe M SBV 2 9 0.0000 0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00027012 > ALDRICH > 592137 > - > - > - > - > 16350758 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.1410 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 12 8 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014990 > ALDRICH > 544418 > - > - > - > - > 16350758 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.3560 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 2 1 0 9 11 2 0 3 12 1 0 12 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 0.0000 -0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06411220 > ALDRICH > 535451 > - > - > - > - > 16350758 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.3542 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 0.2083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7833 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 1.4458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0708 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -1.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 -0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -1.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 9 1 0 0 0 0 4 3 2 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 2 1 0 0 0 0 8 2 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 12 1 0 0 0 0 12 6 2 0 0 0 0 13 5 1 0 0 0 0 14 11 1 0 0 0 0 11 13 2 0 0 0 0 10 3 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00210693 > ALDRICH > 56117 > - > - > - > - > 16350758 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 4.7838 -4.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7838 -5.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -6.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 -5.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2128 -4.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 -4.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9974 -6.0330 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4823 -5.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9974 -4.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3045 -5.3656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3932 -6.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9988 -7.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3250 -6.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9443 -6.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 8 10 2 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 G 13 11 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 OMe M SBV 1 13 -0.9300 -0.1500 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06200715 > ALDRICH > 637483 > - > - > - > - > 16350758 $$$$ 21 25 0 0 0 0 0 0 0 0 1 V2000 5.9958 -2.5583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3750 -2.8750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1750 -3.6333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6875 -3.3375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0000 -3.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7375 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 -2.6417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9750 -2.8583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2042 -2.1208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6500 -2.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7375 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -4.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -4.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9120 -1.2806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7923 -2.3432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -1.4361 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1515 -2.9076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7735 -4.4644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -1.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -3.2125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -3.3708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 9 1 0 0 0 0 12 5 2 0 0 0 0 13 6 2 0 0 0 0 11 10 1 0 0 0 0 4 7 1 0 0 0 0 4 3 1 0 0 0 0 8 3 1 0 0 0 0 7 8 1 0 0 0 0 9 14 1 6 0 0 0 2 1 1 0 0 0 0 1 15 1 6 0 0 0 3 5 1 0 0 0 0 10 16 1 1 0 0 0 4 6 1 0 0 0 0 8 17 1 1 0 0 0 5 2 1 0 0 0 0 3 18 1 1 0 0 0 6 1 1 0 0 0 0 7 19 1 6 0 0 0 7 9 1 0 0 0 0 2 20 1 1 0 0 0 8 10 1 0 0 0 0 4 21 1 6 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00213400 > ALDRICH > 309575 > - > - > - > - > 16350758 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 5.6485 -6.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3589 -6.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3589 -5.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6485 -5.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 -5.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9300 -6.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 -6.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6284 -6.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 -5.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3985 -7.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6458 -7.6631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 -8.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6475 -4.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3595 -4.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 3 1 0 0 0 0 7 10 2 0 0 0 0 1 11 1 0 0 0 0 4 13 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 11 12 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 13 14 1 0 0 0 0 G 11 1 OCH3 G 13 4 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 11 12 M SBL 1 1 6 M SMT 1 OCH3 M SBV 1 6 0.0000 0.8300 M SAL 2 2 13 14 M SBL 2 1 7 M SMT 2 OCH3 M SBV 2 7 0.0000 -0.8200 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00757244 > ALDRICH > 578096 > - > - > - > - > 16350758 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 0.0490 1.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 1.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -0.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 -1.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 -0.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 0.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4408 -1.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -1.9944 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9058 -0.3854 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2448 -1.6553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 1.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 1.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 -1.1294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 -1.9353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -0.3243 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 -1.5933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009911 > ALDRICH > 263435 > - > - > - > - > 16350758 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 1.8527 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 2 0 0 0 3 8 2 0 0 0 1 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 9 1 0 0 0 12 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00174037 > ALDRICH > 539872 > - > - > - > - > 16350758 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.2028 -8.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -9.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9161 -10.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 -9.8081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 -8.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9161 -8.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 -10.2331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3523 -8.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3477 -7.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0613 -7.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7775 -7.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0613 -6.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9155 -11.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6276 -11.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 3 13 1 0 0 0 0 1 2 2 0 0 0 0 13 14 1 0 0 0 0 G 13 3 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 12 M SDI 1 4 4.7000 -10.7600 5.1100 -10.7600 M SMT 1 OCH3 M SBV 1 12 0.0000 0.8300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012210 > FLUKA > 07551 > - > - > - > - > 16350758 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 2 0 3 12 1 0 1 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001694 > ALDRICH > 168971 > - > - > - > - > 16350758 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.1422 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 2 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01111655 > ALDRICH > 575569 > - > - > - > - > 16350758 $$$$ 15 15 0 0 0 1 V2000 0.6897 0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5448 1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0.6897 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 1.9552 1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7793 0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5448 -1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 3.1897 0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 1.9552 2.8517 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7793 -0.7345 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0069 1.3828 0.0000 O 0 0 0 0 0 0 0 0 0 -0.5448 -2.8517 0.0000 O 0 0 0 0 0 0 0 0 0 -3.0069 2.8517 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 -3.5793 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8000 3.5793 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0483 -2.8517 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 4 8 2 0 0 0 5 9 1 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 6 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02258864 > ALDRICH > 574546 > - > - > - > - > 16350758 $$$$ 15 15 0 0 0 1 V2000 0.6500 0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6909 1.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0.6500 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 1.9799 1.4895 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0244 0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6909 3.0831 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6909 -1.5564 0.0000 C 0 0 0 0 0 0 0 0 0 3.3208 0.7429 0.0000 C 0 0 0 0 0 0 0 0 0 1.9799 3.0831 0.0000 O 0 0 0 0 0 0 0 0 0 -2.0244 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 -2.0244 3.8334 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6909 -3.0831 0.0000 O 0 0 0 0 0 0 0 0 0 -3.3208 2.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0.6278 -3.8334 0.0000 C 0 0 0 0 0 0 0 0 0 1.9799 -3.0608 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 4 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 7 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039932 > ALDRICH > 574538 > - > - > - > - > 16350758 $$$$ 15 15 0 0 0 1 V2000 -0.0224 -0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3569 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0224 -1.8005 0.0000 C 0 0 0 0 0 0 0 0 0 1.3196 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3569 2.0913 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6989 -0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 1.3196 -2.5573 0.0000 O 0 0 0 0 0 0 0 0 0 -1.3569 -2.5573 0.0000 C 0 0 0 0 0 0 0 0 0 2.6654 -0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 1.3196 2.0913 0.0000 O 0 0 0 0 0 0 0 0 0 -2.6989 2.8406 0.0000 C 0 0 0 0 0 0 0 0 0 -2.6989 -1.8005 0.0000 C 0 0 0 0 0 0 0 0 0 2.6654 -1.7632 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9999 2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 3.9999 -2.5163 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 4 10 2 0 0 0 5 11 1 0 0 0 6 12 1 0 0 0 7 13 1 0 0 0 11 14 1 0 0 0 13 15 1 0 0 0 8 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039931 > ALDRICH > 574511 > - > - > - > - > 16350758 $$$$ 15 15 0 0 0 1 V2000 -0.6138 0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0.3897 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6172 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6138 1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0.3897 -0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 1.4552 0.8517 0.0000 O 0 0 0 0 0 0 0 0 0 -1.6172 -0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6172 2.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0.3897 2.5759 0.0000 O 0 0 0 0 0 0 0 0 0 -0.6138 -1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 1.4552 2.0448 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6138 -2.7172 0.0000 O 0 0 0 0 0 0 0 0 0 2.4586 2.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0.3897 -3.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0.3897 -4.4724 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 4 9 2 0 0 0 5 10 2 0 0 0 6 11 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 7 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00238582 > ALDRICH > 574465 > - > - > - > - > 16350758 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 4.4387 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4387 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4779 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4779 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9976 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5172 -3.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5172 -2.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9976 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0350 -2.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 -4.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 -4.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 2 0 0 0 0 3 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 G 12 3 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 0.0000 0.5900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064958 > ALDRICH > 579335 > - > - > - > - > 16350758 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 2 11 1 0 0 0 1 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017244 > ALDRICH > 120855 > - > - > - > - > 16350758 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 7.0115 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4918 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4918 -3.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0115 -4.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5311 -3.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5311 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9722 -2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4526 -3.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4526 -3.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9722 -4.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 -2.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -3.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 -2.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 3 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00019710 > ALDRICH > 699985 > - > - > - > - > 16350758 $$$$