8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002670 > ALDRICH > 109959 > FLUKA > 03190 > - > - > 16353355 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 1.6349 0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 1.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 -1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 -1.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 -0.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -0.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6249 0.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00046558 > ALDRICH > 464929 > - > - > - > - > 16353355 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.7662 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 -0.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3568 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 -0.1905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 0.9783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4681 0.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 -0.9783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4681 -0.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 6 2 0 1 4 1 0 4 5 2 0 5 6 1 0 1 7 2 0 2 8 2 0 2 9 1 0 1 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002702 > ALDRICH > M90003 > FLUKA > 70000 > - > - > 16353355 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.3567 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 1.8565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 0.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.8565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 -1.8565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 1 5 1 0 5 6 2 0 5 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 11 12 2 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004287 > SIGMA-ALDRICH > N9877 > ALDRICH > N8407 > - > - > 16353355 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.8394 0.2444 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.3220 -0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3576 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 0.8423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 1.7332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 0.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -0.9504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 -0.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3897 -0.0520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 3 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004293 > ALDRICH > H4271 > - > - > - > - > 16353355 $$$$ 16 14 0 0 0 0 0 0 0 0 1 V2000 4.1813 -3.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7009 -3.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 -3.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 -3.0771 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2597 -3.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7793 -3.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2989 -3.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7009 -2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7793 -2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 -3.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2704 -1.8719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 -2.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 -2.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1379 -2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6557 -2.6115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 2 8 2 0 0 0 0 6 9 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 2 1 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149972 > SIGMA-ALDRICH > C1909 > - > - > - > - > 16353355 $$$$ 16 14 0 0 0 0 0 0 0 0 1 V2000 4.1813 -3.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7009 -3.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 -3.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 -3.0771 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2597 -3.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7793 -3.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2989 -3.3771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7009 -2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7793 -2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 -3.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7401 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2704 -1.8719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 -2.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6183 -2.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1379 -2.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6557 -2.6115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 2 8 2 0 0 0 0 6 9 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 2 1 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149972 > SIGMA-ALDRICH > C0706 > - > - > - > - > 16353355 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.0571 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3409 -0.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 0.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 1.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 0.2092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 -0.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 -1.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 1.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 1 3 1 0 3 4 1 0 1 5 2 0 2 6 2 0 2 7 1 0 1 8 1 0 3 9 1 0 4 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002657 > ALDRICH > D186201 > FLUKA > 39670 > - > - > 16353355 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.0016 0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6403 0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0556 0.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0556 0.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 -0.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 -0.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -0.5759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 5 1 0 4 6 2 0 5 7 2 0 1 8 1 0 5 9 1 0 4 10 1 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002712 > ALDRICH > H4392 > FLUKA > 55695 > - > - > 16353355 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 0.6534 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 -0.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002729 > ALDRICH > 222453 > FLUKA > 69645 > - > - > 16353355 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.2978 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.5333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 2 7 1 0 0 0 2 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002715 > ALDRICH > B88403 > FLUKA > 39850 > - > - > 16353355 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.1401 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -0.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 0.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002703 > ALDRICH > 240109 > FLUKA > 82070 > - > - > 16353355 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 1.4668 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 -0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 -0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1861 0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 1.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 -0.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 0.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -1.0528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 6 2 0 1 4 1 0 4 5 2 0 5 6 1 0 1 7 2 0 2 8 2 0 1 9 1 0 2 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00085266 > ALDRICH > 15992 > - > - > - > - > 16353355 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 1.5815 0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 0.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 -0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2141 -0.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3163 0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 -0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 -0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4526 -0.8057 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 -0.8486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 0.6982 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 0.7412 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0346 -0.7627 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -0.8486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 0.6553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3404 0.6982 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2141 0.1826 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 -0.9131 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2141 -0.5479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 3 10 1 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 6 13 1 0 0 0 6 14 1 0 0 0 7 15 1 0 0 0 7 16 1 0 0 0 8 17 1 0 0 0 8 18 1 0 0 0 8 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00198040 > ALDRICH > 29226 > - > - > - > - > 16353355 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 1.7862 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -0.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 2 0 0 0 5 8 2 0 0 0 3 9 1 0 0 0 3 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004196 > ALDRICH > D186007 > FLUKA > 39660 > - > - > 16353355 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.2323 -3.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 -3.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 -3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2656 -3.6156 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7740 -3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2823 -3.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -2.7364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7740 -2.7364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2656 -4.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 2 0 0 0 0 6 9 2 0 0 0 0 5 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002661 > ALDRICH > 129860 > - > - > - > - > 16353355 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.4227 -0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 1.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -0.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014347 > FLUKA > 06023 > - > - > - > - > 16353355 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.8672 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4397 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3285 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 -0.3549 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004422 > ALDRICH > 150452 > FLUKA > 16594 > - > - > 16353355 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 1.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 2 8 2 0 0 0 3 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002721 > ALDRICH > 122750 > FLUKA > 01600 > - > - > 16353355 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.3560 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 1.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.0348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 3 6 1 0 0 0 4 7 2 0 0 0 3 8 1 0 0 0 1 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066204 > ALDRICH > 68255 > - > - > - > - > 16353355 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.2539 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066346 > ALDRICH > 544000 > FLUKA > 53108 > - > - > 16353355 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.8847 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 1.5371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -0.5179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -1.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 -1.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001371 > ALDRICH > C112003 > FLUKA > 29710 > - > - > 16353355 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.8579 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6173 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 2 11 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002781 > ALDRICH > T30201 > FLUKA > 88600 > - > - > 16353355 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 0.9033 0.0000 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.9033 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9033 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9799 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7467 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5688 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 1 5 1 0 0 0 3 6 3 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00190216 > ALDRICH > 403482 > FLUKA > 92796 > - > - > 16353355 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 4.2323 -3.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 -3.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 -3.3239 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2656 -3.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7740 -3.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2823 -3.6156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -2.7364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7740 -2.7364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 8 2 0 0 0 0 6 9 2 0 0 0 0 4 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002727 > ALDRICH > M47604 > FLUKA > 66990 > - > - > 16353355 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 1.4240 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 4 5 6 7 8 M SBL 1 1 3 M SMT 1 CH3(CH2)3CH^2 M SBV 1 3 -4.7745 3.3530 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004421 > ALDRICH > 153745 > FLUKA > 21530 > - > - > 16353355 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 1 0 0 0 5 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002803 > ALDRICH > 277827 > FLUKA > 58720 > - > - > 16353355 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -2.4982 0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7763 -0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4953 1.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 0.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 0.1835 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 -0.2032 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 -1.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 -0.2005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 -0.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 12 1 0 1 4 1 0 1 5 2 0 2 6 1 0 7 8 1 0 8 11 1 0 2 9 2 0 1 10 1 0 4 11 1 0 7 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002780 > ALDRICH > 109010 > FLUKA > 43788 > - > - > 16353355 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 1.4240 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 1 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 4 5 6 7 8 M SBL 1 1 3 M SMT 1 CH3(CH2)3CH^2 M SBV 1 3 -4.7745 3.3530 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004421 > ALDRICH > H12137 > FLUKA > 21530 > - > - > 16353355 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0215 -0.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -0.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 -1.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 -0.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 1.2133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -1.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 1.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 1 1 4 1 1 1 5 1 0 2 6 1 0 3 7 2 0 4 8 2 0 3 9 1 0 4 10 1 0 5 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00019263 > ALDRICH > 28682 > - > - > - > - > 16353355 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -1.4265 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 7 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002398 > FLUKA > 12353 > - > - > - > - > 16353355 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -2.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2988 -2.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 2.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 2.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 1.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -2.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 1.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 -2.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002723 > ALDRICH > T53503 > FLUKA > 91048 > - > - > 16353355 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 3.9542 -3.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 -3.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 -3.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9916 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5009 -3.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 -3.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 -3.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 -2.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4635 -3.8941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 2 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004420 > FLUKA > 02130 > SIGMA > A26357 > - > - > 16353355 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004200 > ALDRICH > D152609 > - > - > - > - > 16353355 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002671 > ALDRICH > 109878 > FLUKA > 69643 > - > - > 16353355 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -2.4165 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 -0.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 0.9755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 -0.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1613 0.2306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 0.2306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 -0.1877 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7204 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3251 0.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 -0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 1 3 2 0 2 4 2 0 2 5 1 0 1 6 1 0 7 12 1 0 8 10 1 0 7 9 1 0 1 10 1 0 8 11 1 0 11 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021771 > ALDRICH > 46084 > - > - > - > - > 16353355 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 1.1399 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 1.3249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -0.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 -1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 0.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00101764 > ALDRICH > 456519 > - > - > - > - > 16353355 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 4.0885 -4.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0552 -4.6456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5294 -3.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6760 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0643 -3.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1769 -4.0246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4531 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4364 -3.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0081 -4.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1784 -4.6746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6662 -3.1362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 -3.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 1 2 2 0 0 0 0 4 11 1 0 0 0 0 1 3 1 0 0 0 0 6 12 1 0 0 0 0 1 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002785 > ALDRICH > H17856 > - > - > - > - > 16353355 $$$$ 14 13 0 0 1 0 0 0 0 0 1 V2000 3.0542 -5.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -5.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1917 -5.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9042 -5.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6167 -5.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3292 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -4.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -6.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -4.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -6.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 -4.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0417 -5.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 -6.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 2 8 2 0 0 0 0 3 9 1 6 0 0 0 4 5 1 0 0 0 0 4 10 1 6 0 0 0 2 3 1 0 0 0 0 5 11 1 1 0 0 0 5 6 1 0 0 0 0 6 12 1 1 0 0 0 1 2 1 0 0 0 0 7 13 2 0 0 0 0 6 7 1 0 0 0 0 7 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004239 > ALDRICH > M89617 > - > - > - > - > 16353355 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.4302 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -0.2048 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 0.6173 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 1 9 1 0 9 10 2 0 9 11 1 0 M CHG 2 9 1 11 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 9 10 11 M SBL 1 1 8 M SMT 1 ^NO2 M SBV 1 8 0.7145 -0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075346 > ALDRICH > 346268 > - > - > - > - > 16353355 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 2 8 2 0 0 0 6 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004412 > ALDRICH > A13204 > - > - > - > - > 16353355 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -3.3574 -0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 -0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 -0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 -0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 1.4399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 1.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427129 > ALDRICH > 553115 > - > - > - > - > 16353355 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 1.4087 0.4464 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6967 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 1.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3642 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 -1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 -1.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7526 -0.2141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 1.2528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 2 1 0 0 0 8 9 1 0 0 0 3 10 2 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 1 1 M SMT 1 • HCl M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10565632 > ALDRICH > 68602 > - > - > - > - > 16353355 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 5.5896 -3.6696 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1571 -4.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5729 -4.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0054 -4.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0139 -3.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1710 -3.2426 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3314 -2.6666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 -3.3917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7467 -2.8184 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5914 -3.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8591 -2.6678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03425197 > ALDRICH > 665592 > - > - > - > - > 16353355 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 4 8 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002655 > ALDRICH > 264776 > - > - > - > - > 16353355 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 2 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002705 > ALDRICH > 193089 > - > - > - > - > 16353355 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 2 8 2 0 0 0 6 9 2 0 0 0 4 10 1 0 0 0 4 11 1 0 0 0 10 12 1 0 0 0 10 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011669 > SIGMA-ALDRICH > 251275 > - > - > - > - > 16353355 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.7697 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0553 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4842 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1987 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 3 1 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 6 2 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014371 > ALDRICH > 662895 > - > - > - > - > 16353355 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.0958 1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 0.3542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5750 -0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7625 -0.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -1.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 1.5875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 2 1 0 0 0 0 7 4 2 0 0 0 0 8 1 1 0 0 0 0 9 6 1 0 0 0 0 4 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01320173 > ALDRICH > 550485 > - > - > - > - > 16353355 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0215 -0.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 0.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -0.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5544 -1.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 -0.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 1.2133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -1.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 1.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 1 1 4 1 6 1 5 1 0 2 6 1 0 3 7 2 0 4 8 2 0 3 9 1 0 4 10 1 0 5 6 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00068260 > ALDRICH > 28684 > - > - > - > - > 16353355 $$$$ 14 12 0 0 0 0 0 0 0 0 1 V2000 3.7463 -3.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9896 -3.9578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -3.4382 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8192 -3.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3282 -3.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 -2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3668 -3.5093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7463 -2.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2541 -3.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5896 -3.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8714 -5.7271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3910 -5.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9088 -5.7260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 1 9 2 0 0 0 0 1 10 1 0 0 0 0 3 2 1 0 0 0 0 3 11 1 0 0 0 0 1 3 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00149281 > ALDRICH > 148946 > - > - > - > - > 16353355 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.3567 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 1.8565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7835 0.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.8565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 -1.8565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 1 5 1 0 5 6 2 0 5 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 11 12 2 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004287 > SIGMA-ALDRICH > 398144 > ALDRICH > N8407 > - > - > 16353355 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 2 8 2 0 0 0 6 9 2 0 0 0 4 10 1 0 0 0 4 11 1 0 0 0 10 12 1 0 0 0 10 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00011669 > SIGMA-ALDRICH > 240621 > - > - > - > - > 16353355 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 7.6127 -3.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0930 -3.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0930 -2.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5734 -3.3240 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5734 -3.9219 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.6079 -3.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0901 -3.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5723 -3.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0545 -3.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 2 1 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 G 9 4 CH3(CH2)2CH^2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 6 7 8 9 M SBL 1 1 2 M SMT 1 CH3(CH2)2CH^2 M SBV 1 2 0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004218 > ALDRICH > 242837 > - > - > - > - > 16353355 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.6580 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 -0.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 -0.9104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 -0.3271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 1 4 1 0 4 5 1 0 5 1 1 0 1 6 1 0 6 7 1 0 3 8 2 0 3 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03411600 > ALDRICH > 695963 > - > - > - > - > 16353355 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 -0.5826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 3 7 1 0 0 0 7 8 1 0 0 0 3 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004183 > ALDRICH > 138436 > - > - > - > - > 16353355 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 1.4253 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -1.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 -0.7836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 -1.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 1.2391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -1.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -1.1961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0215 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 1 5 1 0 6 10 1 0 7 11 1 0 4 8 1 0 4 9 1 0 9 10 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004295 > FLUKA > 14872 > - > - > - > - > 16353355 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.0016 -0.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6316 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6318 0.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 0.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 0.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6318 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6316 -0.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 1.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5857 1.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -1.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 5 2 0 1 6 1 0 1 7 1 0 3 8 1 0 2 9 2 0 7 10 1 0 6 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001325 > ALDRICH > C95803 > - > - > - > - > 16353355 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 5.5038 -3.3027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9753 -3.0310 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0317 -3.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 -4.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4474 -3.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9753 -1.9741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0317 -1.9741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 -3.4235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4474 -4.3634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1231 -2.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 6 0 0 0 2 5 1 0 0 0 0 2 6 1 1 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064229 > ALDRICH > 168017 > - > - > - > - > 16353355 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 5 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004584 > ALDRICH > 219800 > - > - > - > - > 16353355 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 2 0 0 0 4 8 1 0 0 0 2 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004246 > ALDRICH > 219819 > - > - > - > - > 16353355 $$$$ 8 8 0 0 0 0 0 0 0 0 1 V2000 0.8847 0.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 1.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -0.5180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -1.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 -1.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001396 > ALDRICH > 328324 > - > - > - > - > 16353355 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4277 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002786 > ALDRICH > 193097 > - > - > - > - > 16353355 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.1992 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 -0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1992 -1.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 1.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 1.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 1.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 -1.0643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 1.7749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 -0.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 -1.7749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 0.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 1 5 1 0 5 6 1 0 3 7 2 0 4 8 2 0 6 9 2 0 3 10 1 0 4 11 1 0 6 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063184 > ALDRICH > A3412 > FLUKA > 01590 > - > - > 16353355 $$$$