12 13 0 0 0 0 0 0 0 0 1 V2000 -0.3923 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.1289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 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. > MFCD00005622 > ALDRICH > 129445 > FLUKA > 57210 > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.9360 -6.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 -6.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -7.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -6.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -6.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -5.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7590 -7.1810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2670 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7590 -5.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 -5.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0045 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3698 -5.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3698 -7.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 1 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005615 > ALDRICH > 143510 > FLUKA > 55355 > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -0.9854 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9854 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 -0.6647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 1 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005672 > ALDRICH > C47604 > FLUKA > 24903 > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -0.9920 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 1 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005670 > ALDRICH > B68607 > FLUKA > 17390 > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.0227 -1.0937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 0.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 -0.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 -0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 -1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 0.3932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1661 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1661 -0.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 -1.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 -1.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1661 -1.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 -0.2714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 1.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 1.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6894 1.5062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 2 5 1 0 0 0 8 9 2 0 0 0 10 1 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 11 13 2 0 0 0 2 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00452923 > ALDRICH > 17028 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 5.6771 -6.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6771 -7.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 -7.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2252 -7.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2252 -6.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 -5.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4751 -7.5006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9706 -6.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4751 -6.1426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 -5.2725 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 1 1 0 0 0 0 6 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005665 > ALDRICH > 246220 > - > - > - > - > 16273260 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 0.0645 -0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 -0.6617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 0.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 0.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 -0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6117 0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 -0.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 2 5 1 0 1 6 1 0 2 7 1 0 7 8 1 0 6 9 1 0 4 5 2 0 8 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012134 > ALDRICH > 324906 > FLUKA > 87427 > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -0.9854 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9854 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 -0.6634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 -0.8237 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 5 9 1 0 2 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005681 > ALDRICH > 246239 > FLUKA > 24913 > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4043 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 1.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -0.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 0.5114 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 8 11 2 0 1 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005719 > ALDRICH > 476994 > - > - > - > - > 16273260 $$$$ 15 17 0 0 0 0 0 0 0 0 1 V2000 -2.5853 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8708 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005608 > ALDRICH > P26600 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7603 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 0.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.9871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 -0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2397 1.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0366 0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 5 1 0 9 10 1 0 9 11 1 0 8 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005724 > ALDRICH > T76805 > - > - > - > - > 16273260 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 5.7458 -6.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -6.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -6.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6667 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 -5.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -6.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -5.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0417 -4.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 -5.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2833 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3250 -7.5875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 -6.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 -7.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -7.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -7.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -7.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -7.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -7.8542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -7.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 -7.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 8 1 0 0 0 0 11 3 1 0 0 0 0 12 7 1 0 0 0 0 13 9 1 0 0 0 0 15 10 1 0 0 0 0 16 6 1 0 0 0 0 19 18 1 0 0 0 0 20 17 1 0 0 0 0 21 18 1 0 0 0 0 22 14 1 0 0 0 0 23 17 1 0 0 0 0 4 5 1 0 0 0 0 11 12 1 0 0 0 0 10 13 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150053 > ALDRICH > 51360 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.7603 0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -0.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.7104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 -0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -0.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 0.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 7 10 1 0 8 11 2 0 9 12 1 0 9 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005813 > ALDRICH > M46209 > - > - > - > - > 16273260 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -2.2490 0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 -0.2745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8201 0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5346 1.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 -0.1170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 1.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 1.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 1.2179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 1.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 0.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 -0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 -1.6304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -0.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 -1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 11 13 1 0 0 0 7 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 19 20 2 0 0 0 14 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 15 M SMT 1 Boc M SBV 1 15 -3.4056 4.1748 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD11044869 > ALDRICH > 699209 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.7617 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 -1.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 -0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -0.9459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 -0.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 0.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 1.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 -0.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 8 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005718 > ALDRICH > 114618 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.8857 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4568 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 -0.8723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 1 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 ^OCH3 M SBV 1 14 -7.4999 4.0641 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005614 > ALDRICH > M14951 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -2.1785 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 0.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 10 9 1 0 11 10 1 0 12 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005659 > ALDRICH > T90301 > FLUKA > 54350 > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 0.4268 0.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 -0.7032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4353 -0.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 -0.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2147 0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9884 -0.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 0.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 0.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 1 3 2 0 4 5 2 0 1 5 1 0 1 6 1 0 7 9 1 0 3 8 1 0 6 9 2 0 2 4 1 0 7 8 2 0 10 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005677 > ALDRICH > H31859 > FLUKA > 55340 > - > - > 16273260 $$$$ 22 20 0 0 0 0 0 0 0 0 1 V2000 -1.9158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2013 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 1.0396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6077 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4553 0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0442 -0.4096 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2.0287 -1.0171 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 -0.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 -1.0157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9427 0.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 0.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 0.3165 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 8 11 2 0 1 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 17 18 1 0 18 19 1 0 20 21 1 0 21 22 1 0 M CHG 2 15 -1 16 1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 ^O-Na+ M SBV 1 16 0.8250 0.0000 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 17 18 19 20 21 22 M SMT 2 • 2H2O M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192236 > ALDRICH > 58245 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.0005 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 0.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 11 13 1 0 0 0 1 14 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 ^OCH3 M SBV 1 15 -7.6147 4.1415 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005630 > ALDRICH > M14870 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.8035 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2324 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6956 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2324 0.5407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 10 11 1 0 0 0 11 12 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 12 M SMT 1 CN M SBV 1 12 -4.9873 5.4936 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005628 > ALDRICH > 129453 > FLUKA > 57280 > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.6433 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2848 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9992 0.1289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2848 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 0.4906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 1 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 ^OCH3 M SBV 1 14 -7.2574 3.7304 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005623 > ALDRICH > M14943 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005668 > ALDRICH > 246301 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.6348 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1498 -0.4626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1498 0.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005611 > ALDRICH > I5109 > FLUKA > 57220 > - > - > 16273260 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 1.2060 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -1.2862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 0.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6519 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0011 1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7953 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 2 1 0 10 9 1 0 11 4 1 0 12 11 1 0 13 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 10 19 1 0 19 20 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 21 M SMT 1 CN M SBV 1 21 -4.0670 3.9686 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022730 > ALDRICH > 567701 > - > - > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.0738 -0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 -1.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 -1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 -1.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 -0.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 -1.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 0.8202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 1.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 0.1501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 1.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 9 11 1 0 12 11 1 0 13 12 1 0 14 13 1 0 1 15 1 0 11 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00044575 > ALDRICH > E31804 > - > - > - > - > 16273260 $$$$ 29 33 0 0 1 0 0 0 0 0 1 V2000 -0.7153 1.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 0.9155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 1.7140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7492 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 2.9823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 2.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 0.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1322 1.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0507 -1.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 -0.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1198 -3.0055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.6806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 1.9489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 1.0092 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1899 1.2442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4682 1.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5976 0.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8416 3.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9033 2.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 1.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 0.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7612 -1.1826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 -1.5932 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 2 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 3 1 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 9 1 0 0 0 11 15 1 0 0 0 15 16 2 0 0 0 8 17 1 6 0 0 2 18 1 6 0 0 14 19 1 6 0 0 9 20 1 1 0 0 6 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 1 1 0 0 0 21 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 22 1 0 0 0 15 28 1 0 0 0 28 29 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 28 29 M SBL 1 1 32 M SMT 1 ^OCH3 M SBV 1 32 -10.2524 7.9808 M END > (C) 2009 SIGMA-ALDRICH CO. > F______05080 > FLUKA > 05080 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 0.0917 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -1.1958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.3833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 -0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 2 0 0 0 0 4 5 2 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 10 1 0 0 0 0 9 3 1 0 0 0 0 10 6 2 0 0 0 0 2 4 1 0 0 0 0 9 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076559 > ALDRICH > 525022 > FLUKA > 08244 > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 3 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093960 > FLUKA > 05334 > - > - > - > - > 16273260 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 7.4917 -5.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -5.3375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 -5.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 -5.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 -6.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3350 -5.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3350 -5.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 -4.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1196 -6.1132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6046 -5.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1196 -4.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 -4.6222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 3 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 7 1 0 0 0 0 3 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00077647 > ALDRICH > 307203 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.7603 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.1275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 1.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 0.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1677 -1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 8 10 2 0 0 0 11 7 1 0 0 0 12 11 1 0 0 0 11 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00187672 > ALDRICH > 563978 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 4.9917 -6.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 -7.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 -7.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 -7.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 -6.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 -5.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2052 -7.4107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6901 -6.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2052 -6.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4593 -5.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9051 -4.6813 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1037 -4.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1579 -3.8976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 -7.5682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2667 -8.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 2 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 G 14 2 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 14 M SMT 1 OCH3 M SBV 1 14 0.7200 0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01074507 > ALDRICH > 567647 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 4.8373 -5.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8373 -6.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5518 -7.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2662 -6.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2662 -5.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5518 -5.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0466 -7.0671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5316 -6.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0466 -5.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 -4.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 -5.5692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1183 -4.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0465 -4.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8688 -4.9336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 9 10 1 0 0 0 0 1 11 1 0 0 0 0 10 13 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 13 14 3 0 0 0 0 G 11 1 OCH3 G 13 10 CN M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 11 12 M SBL 1 1 8 M SMT 1 OCH3 M SBV 1 8 0.7200 -0.4200 M SAL 2 2 13 14 M SBL 2 1 9 M SMT 2 CN M SBV 2 9 -0.7400 -0.0100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02094163 > ALDRICH > 567655 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.1785 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 -0.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 10 13 2 0 0 0 11 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005625 > ALDRICH > 220019 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 1 V2000 0.4621 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0.4621 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 1.6276 -1.3414 0.0000 N 0 0 0 0 0 0 0 0 0 -0.6897 -1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6897 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 2.7931 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 2.7931 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8621 -0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 -1.8621 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0241 1.3448 0.0000 I 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 2 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 1 0 0 0 9 10 1 0 0 0 6 7 2 0 0 0 8 9 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00220065 > ALDRICH > 563838 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 1 V2000 0.3793 -0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0.3793 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8655 -1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 1.7414 -0.8759 0.0000 N 0 0 0 0 0 0 0 0 0 -0.8655 1.7172 0.0000 C 0 0 0 0 0 0 0 0 0 1.7414 1.4448 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1103 -0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8655 -2.5862 0.0000 Br 0 0 0 0 0 0 0 0 0 2.5724 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1103 0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 2 0 0 0 6 9 2 0 0 0 7 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00799492 > ALDRICH > 473723 > - > - > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.1068 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 -0.8723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1628 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 0.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 1.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 -0.3595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 -1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 11 15 1 0 0 0 7 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005803 > ALDRICH > 860646 > - > - > - > - > 16273260 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 7.2574 -5.6497 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -5.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9655 -4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 -3.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3945 -4.1995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 -5.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 -6.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -6.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 -6.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 -5.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -4.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 -6.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4456 -5.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 -5.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -4.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 -5.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5975 -4.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 -3.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 -4.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8311 -4.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 -5.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 10 1 0 0 0 0 14 3 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 0 0 0 0 1 2 1 0 0 0 0 16 17 1 0 0 0 0 4 3 1 0 0 0 0 17 18 2 0 0 0 0 5 4 1 0 0 0 0 18 19 1 0 0 0 0 6 7 2 0 0 0 0 19 20 2 0 0 0 0 7 8 1 0 0 0 0 20 21 1 0 0 0 0 8 9 2 0 0 0 0 21 22 2 0 0 0 0 22 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012685 > ALDRICH > B28656 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.8213 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.1289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 11 9 1 0 12 11 1 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012077 > ALDRICH > 262439 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.0702 0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 -0.0488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8752 1.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 -0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 0.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 -1.0399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 1 2 0 4 5 1 0 1 6 1 0 7 9 1 0 4 8 1 0 6 9 2 0 6 10 1 0 10 11 1 0 7 8 2 0 3 5 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00143514 > ALDRICH > 46086 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.3492 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005667 > ALDRICH > 219878 > FLUKA > 55338 > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.0708 -0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 -1.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 1.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 0.7208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 6 2 0 0 0 0 8 6 1 0 0 0 0 9 2 1 0 0 0 0 10 4 2 0 0 0 0 11 5 2 0 0 0 0 12 8 1 0 0 0 0 13 10 1 0 0 0 0 14 13 2 0 0 0 0 15 12 1 0 0 0 0 3 5 1 0 0 0 0 11 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863674 > ALDRICH > 511412 > - > - > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.6923 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6923 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 -0.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7753 1.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 -0.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 0.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.6117 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 -0.3107 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 0.8123 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 9 10 2 0 0 0 8 11 2 0 0 0 1 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192524 > ALDRICH > 390674 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 5.1697 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1697 -6.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8841 -7.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5986 -6.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5986 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8841 -5.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3832 -7.1612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8682 -6.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3832 -5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 -5.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 -5.7145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 1 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 3 0 0 0 0 G 10 1 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SDI 1 4 4.7900 -5.6200 4.5800 -5.9800 M SMT 1 CN M SBV 1 10 0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005669 > ALDRICH > C92006 > FLUKA > 28495 > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.5345 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -0.8723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 0.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 1.6973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -0.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 0.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 7 10 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 11 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 OCH3 M SBV 1 16 -3.1680 5.1491 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683553 > ALDRICH > 525898 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 0.4469 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1803 -0.6503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1803 0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 0.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 -0.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 1 2 0 4 5 1 0 1 6 1 0 4 7 1 0 6 8 2 0 7 9 2 0 8 10 1 0 3 5 2 0 8 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005682 > ALDRICH > 246328 > FLUKA > 67604 > - > - > 16273260 $$$$ 31 34 0 0 1 0 0 0 0 0 1 V2000 5.0792 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -5.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -5.1167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5083 -6.3542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5083 -4.7042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.5083 -7.1792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7917 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2208 -5.9417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8625 -7.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2208 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5083 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2208 -7.5917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8625 -8.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9333 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9333 -7.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -7.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2208 -8.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 -3.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 -6.7667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -5.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -4.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9333 -5.5333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0417 -4.2542 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 8 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 7 12 1 6 0 0 0 13 6 1 0 0 0 0 14 2 1 0 0 0 0 15 6 1 0 0 0 0 16 7 1 0 0 0 0 17 12 2 0 0 0 0 18 11 1 0 0 0 0 19 16 1 0 0 0 0 20 12 1 0 0 0 0 16 21 1 6 0 0 0 22 9 2 0 0 0 0 23 10 2 0 0 0 0 25 22 1 0 0 0 0 26 23 1 0 0 0 0 5 27 1 6 0 0 0 4 28 1 6 0 0 0 29 24 1 0 0 0 0 11 30 1 1 0 0 0 31 24 1 0 0 0 0 9 10 1 0 0 0 0 13 11 1 0 0 0 0 14 15 1 0 0 0 0 26 25 2 0 0 0 0 18 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00167087 > ALDRICH > 147745 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4794 -0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4794 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -1.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 -0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 0.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7341 -1.3208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 -0.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7341 0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 0.7639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 1.4784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 9 10 1 0 10 11 3 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -3.2824 2.8321 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022717 > ALDRICH > 347949 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.9675 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9675 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -0.3337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 -0.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 1.0481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 9 1 0 9 8 2 0 8 5 1 0 9 10 1 0 10 11 1 0 10 12 2 0 7 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005801 > ALDRICH > 134155 > - > - > - > - > 16273260 $$$$ 21 19 0 0 0 0 0 0 0 0 1 V2000 6.4375 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -6.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -5.1583 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 6.9208 -7.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -6.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4375 -7.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6917 -5.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -7.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1708 -5.1833 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 7.7000 -5.9917 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2250 -6.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4042 -4.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -7.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -7.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -5.3708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -6.1958 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.4833 -6.0875 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 8.9208 -5.2125 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 8.6542 -6.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3667 -7.3792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9375 -7.3792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 7 1 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 3 1 0 0 0 0 10 3 1 0 0 0 0 11 5 1 0 0 0 0 12 3 2 0 0 0 0 13 8 2 0 0 0 0 14 11 2 0 0 0 0 15 5 1 0 0 0 0 16 11 1 0 0 0 0 20 19 1 0 0 0 0 21 19 1 0 0 0 0 6 8 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 4 9 -1 10 -1 17 1 18 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00150468 > ALDRICH > 294403 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 1 V2000 1.2448 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 1.2448 1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0.0069 -1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 2.5966 -0.7207 0.0000 N 0 0 0 0 0 0 0 0 0 0.0069 1.8690 0.0000 C 0 0 0 0 0 0 0 0 0 2.5966 1.5690 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2310 -0.3069 0.0000 C 0 0 0 0 0 0 0 0 0 3.4241 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 -1.2310 1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4690 -1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 -3.7103 -0.3069 0.0000 O 0 0 0 0 0 0 0 0 0 -2.4690 -2.4828 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00210441 > ALDRICH > 576662 > FLUKA > 57235 > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.0797 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.9768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 0.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -3.6611 4.0658 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009737 > ALDRICH > 246298 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.0787 -0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6346 0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6346 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 -1.2663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -0.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 1.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6346 -1.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 1.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7907 1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 1 5 2 0 0 0 0 6 7 2 0 0 0 0 1 7 1 0 0 0 0 3 8 2 0 0 0 0 2 9 2 0 0 0 0 10 11 2 0 0 0 0 5 11 1 0 0 0 0 4 6 1 0 0 0 0 9 10 1 0 0 0 0 3 12 1 0 0 0 0 1 2 1 0 0 0 0 12 13 1 0 0 0 0 G 12 3 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -0.7100 -0.3900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191222 > ALDRICH > 273880 > - > - > - > - > 16273260 $$$$ 12 14 0 0 0 0 0 0 0 0 1 V2000 0.4708 -0.9208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -0.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 4 2 0 0 0 0 9 5 2 0 0 0 0 10 7 1 0 0 0 0 11 8 1 0 0 0 0 12 9 1 0 0 0 0 4 3 1 0 0 0 0 6 10 1 0 0 0 0 12 11 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00225387 > ALDRICH > 537799 > - > - > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.4042 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 -1.4583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 1.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9042 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9042 -1.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6167 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 2 1 0 0 0 0 11 4 2 0 0 0 0 12 5 2 0 0 0 0 13 9 1 0 0 0 0 14 11 1 0 0 0 0 15 14 2 0 0 0 0 16 13 1 0 0 0 0 3 5 1 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093647 > ALDRICH > 511161 > - > - > - > - > 16273260 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.8225 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 1.2354 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 -0.2557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 1.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 0.2571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 -1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -1.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 1 7 1 0 0 0 4 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 8 15 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005799 > ALDRICH > 135062 > - > - > - > - > 16273260 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -0.3358 0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 1.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7648 0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 -0.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 0.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 -0.6647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 -1.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4058 -2.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -2.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 -1.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 -0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7029 2.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 1 0 9 2 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 2 0 9 17 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082681 > ALDRICH > 349119 > - > - > - > - > 16273260 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 4.2880 -5.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 -6.4822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 -6.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 -6.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 -5.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 -5.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -5.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4043 -6.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7545 -6.9440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5731 -4.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4065 -4.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -4.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -5.6752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6450 -5.6752 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0606 -4.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0606 -6.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8877 -4.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6450 -4.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6450 -7.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8179 -7.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0606 -7.8245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 2 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00050396 > ALDRICH > 345938 > - > - > - > - > 16273260 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 3.0710 -0.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 0.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2144 0.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7855 1.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5024 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5024 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0735 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 -0.8809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 -0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2889 0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2144 0.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5744 0.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 0.8665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 2 0 0 0 3 6 2 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 7 1 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 11 1 0 0 0 7 16 1 0 0 0 17 15 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013159 > ALDRICH > H45132 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 2.5318 -5.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5318 -6.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 -6.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 -6.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 -5.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 -5.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 -6.7757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2261 -6.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 -5.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0524 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4628 -6.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8115 -6.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 -7.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4635 -5.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2947 -5.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 2 12 1 0 0 0 0 10 14 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134301 > ALDRICH > 365572 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.3923 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 -1.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 1.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 2 1 0 7 10 1 0 11 9 1 0 12 11 1 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321244 > ALDRICH > 465313 > - > - > - > - > 16273260 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 -1.5163 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8018 1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 -0.0480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1822 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 1.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 -0.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 1.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 1.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9427 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9427 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9427 -1.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 10 14 2 0 0 0 1 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022702 > ALDRICH > B1126 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 5.3127 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3127 -6.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 -7.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -6.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 -5.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5263 -7.1611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0112 -6.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5263 -5.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 -5.6701 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6008 -4.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 -6.0812 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 1 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 1 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 9 M SDI 1 4 4.9400 -5.6200 4.7300 -5.9800 M SMT 1 NO2 M SBV 1 9 0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005673 > ALDRICH > N17602 > FLUKA > 73415 > - > - > 16273260 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.8225 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -0.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.9525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 -0.5058 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 2 10 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012687 > ALDRICH > 860255 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 1.8214 0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 1.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -0.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 -0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 0.3502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 -0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 -1.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -0.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 -1.3859 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 9 11 2 0 0 0 10 12 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022705 > ALDRICH > B2761 > - > - > - > - > 16273260 $$$$ 25 28 0 0 0 0 0 0 0 0 1 V2000 0.4369 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1354 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 1 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 2 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 12 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 12 1 0 0 0 15 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022779 > ALDRICH > D0628 > - > - > - > - > 16273260 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 0.4357 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 -1.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 2 18 1 0 0 0 18 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 20 M SMT 1 ^OCH3 M SBV 1 20 -5.7923 4.6671 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037973 > ALDRICH > B1376 > - > - > - > - > 16273260 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 -1.1080 0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -0.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 0.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -0.1754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 1.3156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 0.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -0.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -0.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 1.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.3373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 18 9 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 19 21 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022750 > ALDRICH > B0626 > - > - > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.3565 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5715 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 0.4906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0005 0.5414 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0005 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 0.1303 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 2 0 0 0 1 12 1 0 0 0 12 13 1 0 0 0 11 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 ^OCH3 M SBV 1 13 -10.0761 5.0624 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 3 14 15 16 M SBL 2 1 15 M SMT 2 NO2 M SBV 2 15 -9.0057 4.8583 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047180 > ALDRICH > M2014 > - > - > - > - > 16273260 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -1.8231 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3942 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 -1.0086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8754 -0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 0.4987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1791 -0.9201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1791 0.6879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 0.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 9 1 0 0 0 10 14 1 0 0 0 1 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 17 M SMT 1 ^OCH3 M SBV 1 17 -4.6443 6.2911 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055938 > ALDRICH > M1626 > - > - > - > - > 16273260 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -0.8047 0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0596 0.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 -0.3588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 0.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 1.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 1.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8666 -0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 -0.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 -1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9897 -1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -1.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 -1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 -0.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 2 1 0 4 10 1 0 3 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022892 > ALDRICH > 404888 > - > - > - > - > 16273260 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.6473 -0.4090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.9525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 2 2 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 6 1 0 0 0 2 11 1 0 0 0 12 10 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012683 > ALDRICH > 69520 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.7942 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 -0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 -0.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 5 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02179596 > ALDRICH > 632406 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.8213 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 1.7746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 3 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047170 > ALDRICH > M2502 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 2 1 0 1 5 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01318152 > ALDRICH > 632414 > FLUKA > 53643 > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4043 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093649 > ALDRICH > 511536 > - > - > - > - > 16273260 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.5744 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5744 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8599 1.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6392 1.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6392 -0.7462 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 0.6392 0.0788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6392 -1.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2863 1.5698 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2863 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -1.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 10 1 0 0 0 10 7 1 0 0 0 7 8 2 0 0 0 8 5 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 1 13 1 0 0 0 9 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 14 15 16 17 M SBL 1 1 15 M SMT 1 t-Bu M SBV 1 15 -5.6208 5.1720 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09836210 > ALDRICH > 634050 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 1 V2000 0.8172 -0.6034 0.0000 C 0 0 0 0 0 0 0 0 0 1.2000 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 1.8862 -1.3310 0.0000 N 0 0 3 0 0 0 0 0 0 -0.4310 -0.8897 0.0000 C 0 0 0 0 0 0 0 0 0 0.3207 1.5655 0.0000 C 0 0 0 0 0 0 0 0 0 2.4897 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 2.8724 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 1.9552 -2.5931 0.0000 C 0 0 0 0 0 0 0 0 0 -1.3103 0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9276 1.2759 0.0000 C 0 0 0 0 0 0 0 0 0 3.0379 -3.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0.9379 -3.3586 0.0000 O 0 0 0 0 0 0 0 0 0 -1.7759 2.2103 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0379 2.0310 0.0000 C 0 0 0 0 0 0 0 0 0 -1.4897 3.4448 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 2 0 0 0 8 11 1 0 0 0 8 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00459527 > ALDRICH > 593273 > - > - > - > - > 16273260 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -0.7132 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4132 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 2.0618 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 2 1 0 1 5 1 0 3 10 1 0 5 11 1 0 10 12 1 0 10 13 2 0 12 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 12 1 0 10 19 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02681986 > ALDRICH > 633933 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 0.4357 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 5 7 1 0 2 8 1 0 8 9 1 0 9 10 2 0 10 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093959 > ALDRICH > 630721 > - > - > - > - > 16273260 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 -0.0351 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 -1.2862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 0.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6074 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 0.0487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 1 1 0 0 0 11 10 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 9 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014562 > ALDRICH > B0751 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.4345 -6.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 -7.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 -7.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8585 -7.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8585 -6.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1481 -5.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6434 -7.4686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1275 -6.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6434 -6.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 -6.9956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 -7.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0803 -5.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 -4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 5 9 1 0 0 0 0 2 11 1 0 0 0 0 6 12 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 G 11 2 CH3O G 12 6 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 10 11 M SBL 1 1 8 M SDI 1 4 4.8600 -7.2800 5.0600 -7.6400 M SMT 1 CH3O M SBV 1 8 0.7000 0.3700 M SAL 2 2 12 13 M SBL 2 1 9 M SDI 2 4 6.3000 -5.4200 5.8900 -5.4600 M SMT 2 OCH3 M SBV 2 9 0.0700 -0.7900 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00128213 > ALDRICH > 75065 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.7603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005711 > ALDRICH > O9808 > - > - > - > - > 16273260 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 1.1946 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 1.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 1.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 0.3648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 1.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4904 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 0.6856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -0.4602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 -0.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 -0.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -1.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 -1.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -2.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 -1.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 2.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 2.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 2.9352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 5 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 2 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02681985 > ALDRICH > 516414 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.3492 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.2840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 6 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01632221 > ALDRICH > 632422 > - > - > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.4066 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -0.7695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 0.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5251 -0.8140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 1 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 ^OCH3 M SBV 1 16 -5.9583 3.4794 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047163 > ALDRICH > M2501 > - > - > - > - > 16273260 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 7.5975 -6.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9413 -7.1600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3081 -5.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2423 -6.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -5.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3737 -6.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9066 -6.2576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4658 -6.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9558 -5.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 -6.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8410 -5.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6631 -5.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 -5.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6201 -7.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1292 -6.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5501 -5.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 8 10 2 0 0 0 0 3 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 6 14 1 0 0 0 0 5 4 2 0 0 0 0 11 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004955 > ALDRICH > 51330 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 1.1359 1.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8304 1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 1.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 0.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 -0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 -0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4235 -1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 0.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 -1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 -1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 -0.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 -1.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8513 0.3023 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 11 2 0 0 0 10 12 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00057737 > SIGMA > A6375 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4653 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 -0.1275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 1.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 -1.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 -0.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 7 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 2 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00056021 > ALDRICH > A7675 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.4306 -2.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 -3.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7204 -2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 -2.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 -3.3354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7204 -3.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2152 -3.5903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6960 -2.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2152 -2.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5223 -2.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2814 -2.0993 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2772 -1.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5694 -2.5104 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 1 1 0 0 0 0 8 10 1 0 0 0 0 4 11 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 G 11 4 NO2 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 8 M SDI 1 4 3.6200 -2.0500 3.4100 -2.4100 M SMT 1 NO2 M SBV 1 8 0.7300 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00090335 > ALDRICH > 520594 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.6098 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9108 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 1 10 1 0 0 0 8 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047166 > ALDRICH > M2627 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 1.5571 -1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0383 -0.3982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 -0.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0931 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0931 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 -0.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0383 -0.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3279 1.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 4 3 2 0 2 5 2 0 3 6 1 0 4 7 1 0 8 9 1 0 6 9 2 0 4 5 1 0 7 8 2 0 8 10 1 0 10 11 1 0 10 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005678 > ALDRICH > I5400 > FLUKA > 57230 > SIGMA > I2250 > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.3923 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005624 > ALDRICH > 284734 > FLUKA > 57225 > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -0.9932 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 1 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005671 > ALDRICH > F9108 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.3591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.9757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -0.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 3 11 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 11 M SMT 1 CH3^O M SBV 1 11 -6.2330 4.9582 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047203 > ALDRICH > 113980 > - > - > - > - > 16273260 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 2.6462 0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 -0.1964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 -1.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6585 -1.2690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4351 -0.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 0.2029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9939 -0.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 1.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1373 0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 -0.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 10 7 1 0 11 10 1 0 12 11 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005676 > ALDRICH > B27803 > FLUKA > 13640 > - > - > 16273260 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 7.2574 -5.6497 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -5.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9655 -4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 -3.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3945 -4.1995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 -5.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 -6.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -6.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 -6.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 -5.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -4.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 -6.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4456 -5.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 -5.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 -4.9214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 10 1 0 0 0 0 14 3 1 0 0 0 0 6 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012686 > ALDRICH > 460559 > - > - > - > - > 16273260 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.1808 -0.8050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1864 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 -0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 0.6675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -0.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9766 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 -0.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 0.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 0.9368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3298 0.8909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6177 0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 -0.2868 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 1 3 1 0 0 0 3 4 2 0 0 0 1 5 1 0 0 0 2 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 7 9 2 0 0 0 2 4 1 0 0 0 6 8 2 0 0 0 10 4 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 8 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 ^OCH3 M SBV 1 14 -6.7101 4.3717 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012684 > FLUKA > 65370 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.5703 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -0.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3552 0.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 4 14 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 ^OCH3 M SBV 1 15 -5.8247 6.5219 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005638 > ALDRICH > M14935 > FLUKA > 65060 > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 6.2937 -6.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 -6.4895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -6.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5624 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2937 -5.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 -5.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -4.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8646 -6.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8646 -5.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1438 -6.6479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 5 1 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 3 8 2 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 4 6 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00056933 > ALDRICH > 349593 > FLUKA > 47085 > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 0.4268 -0.6487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 -0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 -0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 -0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7476 0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 1 4 1 0 5 4 2 0 2 6 1 0 4 7 1 0 5 8 1 0 7 9 2 0 9 10 1 0 3 5 1 0 8 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005616 > ALDRICH > M51407 > FLUKA > 67600 > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 5.3127 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3127 -6.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 -7.3187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -6.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 -5.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5263 -7.1611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0112 -6.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5263 -5.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 -5.6701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 1 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 G 10 1 NO2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SDI 1 4 4.9400 -5.6200 4.7300 -5.9800 M SMT 1 NO2 M SBV 1 10 0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005674 > ALDRICH > M14900 > FLUKA > 65000 > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.9932 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.7695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.9256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 2 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 11 M SMT 1 ^OCH3 M SBV 1 11 -5.4473 5.0263 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 12 13 M SBL 2 1 13 M SMT 2 ^OCH3 M SBV 2 13 -5.8033 4.4097 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005675 > ALDRICH > 246255 > FLUKA > 38767 > - > - > 16273260 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -2.0750 -0.8549 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0148 -0.8150 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7548 0.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 1.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 -0.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 -0.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3048 0.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 -0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6849 0.9198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 0.8848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.4219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6848 0.8848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -1.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059705 > ALDRICH > A5877 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 0.1016 0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -0.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 1.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 -0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6374 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 1 2 0 4 5 1 0 1 6 1 0 4 7 1 0 6 8 2 0 7 9 2 0 3 5 2 0 8 9 1 0 6 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005684 > ALDRICH > M51490 > FLUKA > 67605 > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.3314 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -0.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 1 1 0 8 10 2 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04037370 > ALDRICH > 493937 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.3492 -0.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -1.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 1.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 1.7668 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0977 1.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 1.3557 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 4 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 5 1 0 0 0 8 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 13 M SMT 1 NO2 M SBV 1 13 -12.5252 5.1837 M END > (C) 2009 SIGMA-ALDRICH CO. > F______14183 > FLUKA > 14183 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.5345 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -0.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 11 13 1 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005642 > ALDRICH > I5508 > SIGMA > I2875 > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -3.0620 0.6378 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 -1.0477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 -1.4192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 -0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8907 0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 -1.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2906 -0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2906 0.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 0.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 0.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 1.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055980 > ALDRICH > B5877 > - > - > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.6433 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -1.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9288 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 -1.6185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 -0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2848 0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9993 0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2848 1.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 0.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2873 -0.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 8 10 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 1 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 ^OCH3 M SBV 1 16 -7.2574 3.3179 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005618 > ALDRICH > 105171 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.8200 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 0.6975 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 0.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -0.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 1 10 1 0 11 9 1 0 13 11 1 0 12 13 2 0 13 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037933 > ALDRICH > 374210 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.6373 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6373 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7917 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 -0.2571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0612 0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0612 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 2 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07369790 > ALDRICH > 655341 > - > - > - > - > 16273260 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 19.9615 12.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7476 12.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9567 11.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7398 11.3478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.2286 12.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2494 12.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5326 12.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5278 11.6157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2398 11.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8230 12.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.6947 -11.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.4452 -12.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.2286 -12.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6619 -11.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.1957 -12.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.1411 -10.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3379 -10.8570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 7 10 1 0 4 16 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 2 0 11 16 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 11 12 13 14 15 16 17 M SBL 1 1 12 M SMT 1 Boc M SBV 1 12 40.8809 22.0292 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06008299 > ALDRICH > 636479 > - > - > - > - > 16273260 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -2.1742 1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4598 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 0.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 1.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4598 1.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 0.3655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 1.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2528 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 -1.1459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0778 -0.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 1.0329 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 1.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -1.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3929 -1.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8068 -1.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 -0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 7 10 1 0 10 11 1 0 10 12 2 0 8 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 11 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08457643 > ALDRICH > 667900 > - > - > - > - > 16273260 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 2 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005607 > ALDRICH > 269077 > FLUKA > 57190 > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.3209 -0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3209 0.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 0.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 0.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -0.7956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5905 -0.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 0.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 -0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -1.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 1.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 0.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 0.5407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 2 1 0 5 10 1 0 10 11 1 0 10 12 1 0 9 14 1 0 13 14 2 0 14 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____659800 > ALDRICH > 659800 > - > - > - > - > 16273260 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.2848 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7137 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 0.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0697 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 -0.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 0.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3577 0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 12 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 13 15 2 0 0 0 4 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 17 M SMT 1 ^OCH3 M SBV 1 17 -6.5392 6.5219 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005655 > ALDRICH > 461326 > - > - > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.3369 0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 1.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9079 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9079 0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 -0.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3616 0.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 0.1101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 -0.6746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 -1.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 -0.8881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 -0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3369 -0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -1.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 -1.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276851 > ALDRICH > 663786 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.5345 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005660 > ALDRICH > 57410 > RIEDEL > 62690 > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 5.7710 -7.7126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 -7.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -7.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -6.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 -6.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -7.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -6.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -6.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5592 -7.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 -5.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4709 -4.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7225 -4.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6699 -5.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -4.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 4 3 2 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 6 9 2 0 0 0 0 4 5 1 0 0 0 0 7 8 2 0 0 0 0 5 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 1 2 1 0 0 0 0 13 14 1 0 0 0 0 G 13 11 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SDI 1 4 4.8800 -4.9000 4.9700 -5.3000 M SMT 1 OCH3 M SBV 1 13 0.8100 0.1800 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022749 > FLUKA > 57350 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.7495 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 0.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 -0.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 11 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005636 > ALDRICH > I3750 > FLUKA > 57333 > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.7483 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 0.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005661 > ALDRICH > 193747 > FLUKA > 93640 > SIGMA > T2891 > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.8042 -0.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 0.8250 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 2 2 0 0 0 0 8 3 2 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 4 5 1 0 0 0 0 10 9 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00456998 > ALDRICH > 586552 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.1785 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 11 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005629 > ALDRICH > G10806 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.6348 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 -1.0799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 1 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07779486 > ALDRICH > 682497 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 3.9648 -5.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 -6.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 -6.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 -6.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3957 -5.2438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 -4.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 -6.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6606 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1788 -4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4835 -5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8992 -4.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8992 -6.3616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2428 -4.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7242 -6.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -5.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 1 13 1 0 0 0 0 12 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022703 > ALDRICH > 663190 > - > - > - > - > 16273260 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 7.2574 -5.6497 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -5.6417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9655 -4.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 -3.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3945 -4.1995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 -5.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 -6.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -6.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 -6.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1761 -5.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 -4.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 -6.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4456 -5.7464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 -5.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 6 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 10 1 0 0 0 0 14 3 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012682 > ALDRICH > 246557 > FLUKA > 93650 > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.0481 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 -1.0772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6499 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 0.4139 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7602 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 0.0029 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 1 6 2 0 4 7 1 0 7 8 1 0 8 9 1 0 5 9 1 0 8 10 2 0 1 11 1 0 11 12 2 0 11 13 1 0 M CHG 2 11 1 13 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 11 12 13 M SBL 1 1 12 M SMT 1 NO2 M SBV 1 12 -5.7021 4.8280 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00456999 > ALDRICH > 653683 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.3923 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 2 1 0 10 9 1 0 11 10 1 0 10 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005626 > ALDRICH > A16807 > FLUKA > 01220 > SIGMA > A9750 > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 4.1585 -2.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 -3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 -3.7948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 -3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 -2.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 -2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7684 -3.6802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 -3.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7684 -2.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7190 -3.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0179 -2.6770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0179 -3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 -4.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 3 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047168 > ALDRICH > 668680 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 4.8991 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8991 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4187 -4.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 -3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4187 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5090 -4.3646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8617 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5090 -3.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6938 -2.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2937 -2.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2786 -2.7008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 -4.4781 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 2 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00792689 > ALDRICH > 666416 > - > - > - > - > 16273260 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.5738 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 -0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 -0.9195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1449 -0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1449 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 -0.7619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 -0.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 0.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 -1.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -1.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0747 -1.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 1.5555 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2883 0.7305 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0522 1.2874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 1.9994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 0.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 9 5 1 0 7 10 1 0 10 11 1 0 10 12 2 0 6 13 1 0 1 14 1 0 9 8 2 0 9 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040632 > ALDRICH > 139076 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 3.0091 -2.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0091 -3.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -3.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0534 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0534 -2.9854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 -2.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -3.7675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9644 -3.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -2.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 -1.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 -3.8688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9607 -3.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 -2.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 10 11 1 0 0 0 0 2 12 1 0 0 0 0 12 13 1 0 0 0 0 9 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276796 > ALDRICH > 658588 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.6378 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -0.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 -0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7932 0.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0722 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 0.8108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 0.3911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 -0.6529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0666 0.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 1 6 2 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 4 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01719220 > ALDRICH > 655864 > - > - > - > - > 16273260 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 6.7042 -6.3958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -5.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -5.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -7.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -6.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3875 -4.8292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 -6.3667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 -5.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 -7.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -5.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -6.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -6.3667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 10 8 2 0 0 0 0 11 9 2 0 0 0 0 12 7 1 0 0 0 0 3 5 2 0 0 0 0 11 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191737 > ALDRICH > 415928 > - > - > - > - > 16273260 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 0.0797 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 2 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005705 > ALDRICH > I5605 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.0355 0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 -1.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 -0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 0.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 -1.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 1.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 -0.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 -0.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 0.5276 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 10 1 0 10 8 1 0 8 1 1 0 8 9 2 0 10 11 2 0 5 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014567 > ALDRICH > 140562 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.8083 -0.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6917 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 7 2 2 0 0 0 0 8 3 2 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 4 5 1 0 0 0 0 10 9 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00191927 > ALDRICH > 127485 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.2799 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2799 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 -1.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 -1.2851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 -0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 0.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 0.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6376 1.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 1.0026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9919 0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 9 10 1 0 10 11 2 0 10 12 1 0 1 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022720 > ALDRICH > 134139 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.5703 -0.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 -0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 -0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 -0.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 -1.1025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6992 -0.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9288 0.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 0.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -0.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9993 1.2601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2873 0.8490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 NHNH2 M SBV 1 14 -5.1128 6.6254 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005634 > ALDRICH > I3777 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.1785 0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -0.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -0.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -0.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -0.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 0.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 0.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -1.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 1.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 1.2646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 7 10 1 0 11 9 1 0 12 11 1 0 13 12 1 0 12 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00130160 > ALDRICH > 465321 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 -1.4493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 7 10 2 0 9 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005885 > ALDRICH > 224456 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 4.6258 -6.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 -7.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3402 -7.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 -7.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 -6.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3402 -6.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8393 -7.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3242 -6.8903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8393 -6.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3402 -5.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1333 -5.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 1 2 1 0 0 0 0 10 11 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00152045 > ALDRICH > 645532 > - > - > - > - > 16273260 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -0.3981 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0315 -0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 -0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 -0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 0.0930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 0.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4901 0.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 -0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 -0.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8249 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1087 -1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8249 1.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4901 1.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 5 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 1 13 1 0 8 14 1 0 9 15 1 0 9 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082627 > FLUKA > 03024 > - > - > - > - > 16273260 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 0.7042 -0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3717 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 -0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7307 0.2194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6688 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2916 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 -0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 -0.0916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7307 0.1212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 2 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 3 1 0 0 0 4 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 5 1 0 0 0 6 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 17 M SMT 1 ^OCH3 M SBV 1 17 -6.4401 5.5542 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004958 > FLUKA > 51400 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8236 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 2 1 0 1 5 1 0 8 10 1 0 4 11 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00209962 > ALDRICH > 636215 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4043 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -0.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 1.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 0.5114 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 5 1 0 0 0 8 10 2 0 0 0 9 11 2 0 0 0 1 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016899 > ALDRICH > 140589 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.7603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 1.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.6471 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 8 11 2 0 6 12 1 0 3 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047214 > ALDRICH > 597813 > - > - > - > - > 16273260 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.4240 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -0.4146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.2311 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 1.2311 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 2 1 0 1 5 1 0 4 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 13 15 1 0 12 16 1 0 12 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06411294 > ALDRICH > 630489 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.6098 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6098 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9108 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 -0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 1 10 1 0 8 11 1 0 11 12 1 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005612 > ALDRICH > 265128 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4057 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4057 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2927 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 8 10 2 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02179598 > ALDRICH > 586579 > - > - > - > - > 16273260 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 2 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005607 > ALDRICH > I3408 > FLUKA > 57190 > - > - > 16273260 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 -0.4396 -1.3107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0387 -0.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9036 0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9123 -1.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 -1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 1.6974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 0.1533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1876 0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5974 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 -0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 0.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 1.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 0.3653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -1.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 -0.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 1 3 1 0 3 4 2 0 1 5 1 0 2 6 1 0 5 7 1 0 8 9 1 0 7 9 2 0 10 13 1 0 8 11 1 0 4 12 1 0 12 13 1 0 2 4 1 0 6 8 2 0 14 15 2 0 14 16 1 0 16 17 2 0 16 18 1 0 15 19 1 0 19 20 1 0 19 21 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043256 > FLUKA > 85040 > - > - > - > - > 16273260 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -0.6974 -1.4139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 -0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2191 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 -1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1614 0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1702 -1.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8864 -0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 -1.1733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 1.5943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5883 0.0501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4454 0.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 -1.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 0.4685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5883 -0.7693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -0.3568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 1 3 1 0 3 4 2 0 1 5 1 0 2 6 1 0 5 7 1 0 8 9 1 0 7 9 2 0 10 13 1 0 8 11 1 0 4 12 1 0 12 13 1 0 2 4 1 0 6 8 2 0 14 15 2 0 14 16 1 0 16 17 2 0 16 18 1 0 14 19 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043257 > FLUKA > 85050 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 0.8622 -0.9713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 -0.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 0.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -0.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 1.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6276 0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 -1.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 5 2 0 1 5 1 0 3 6 1 0 4 7 1 0 5 8 1 0 9 10 1 0 8 10 2 0 3 4 1 0 7 9 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005627 > ALDRICH > M51458 > FLUKA > 85460 > - > - > 16273260 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.3923 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1374 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 0.2777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 1.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2216 1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6696 0.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 2.5998 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 -0.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 -1.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 -1.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -1.7776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 -2.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -0.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 -0.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 1 0 5 2 2 0 1 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 7 10 1 0 4 16 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 16 17 2 0 11 16 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 11 12 13 14 15 16 17 M SBL 1 1 12 M SMT 1 Boc M SBV 1 12 0.0000 0.8221 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD05865201 > ALDRICH > 636754 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.8188 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 -1.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1043 -1.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 -1.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3898 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1043 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 -1.6178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 -0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 -0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 -0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8188 0.5421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 1.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075006 > ALDRICH > 333301 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4043 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 1.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -0.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 8 11 2 0 1 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005721 > ALDRICH > 222429 > SIGMA > M3002 > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.4057 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4057 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0232 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2927 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8078 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 8 10 2 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02179605 > ALDRICH > 586595 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.4222 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 -0.8723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2763 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 0.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 0.6187 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 1 10 1 0 0 0 11 8 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 11 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00152076 > ALDRICH > 579858 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 7.1066 -5.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1066 -6.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 -4.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6777 -5.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6777 -6.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 -6.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 -6.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 -6.2772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3720 -5.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 -4.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 -7.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2363 -6.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 -6.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 2 1 0 0 0 0 5 7 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 1 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 G 12 7 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 0.7200 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00211063 > ALDRICH > 578495 > - > - > - > - > 16273260 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.2375 0.3292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6500 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -0.9708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 1.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 -1.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.9750 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 1.8167 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 7 2 1 0 0 0 0 8 3 2 0 0 0 0 9 2 2 0 0 0 0 10 5 2 0 0 0 0 11 7 1 0 0 0 0 12 10 1 0 0 0 0 13 8 1 0 0 0 0 14 12 1 0 0 0 0 15 11 1 0 0 0 0 16 11 1 0 0 0 0 17 11 1 0 0 0 0 5 6 1 0 0 0 0 13 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02090067 > ALDRICH > 557749 > - > - > - > - > 16273260 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 0.4484 -0.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4484 -1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 -1.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7652 -1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7652 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 0.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 -0.7846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1513 1.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 2.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 2.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 1.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5103 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 -2.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 1 9 1 0 4 9 2 0 2 10 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 11 16 2 0 1 11 1 0 3 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00798609 > ALDRICH > 556637 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.3923 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 -0.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 0.9510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5332 0.6961 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 4 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005637 > ALDRICH > B68720 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.8213 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 -0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -0.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 11 7 1 0 12 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01632168 > ALDRICH > 136603 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.5345 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -0.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 11 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005640 > ALDRICH > I5567 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.1785 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 0.5414 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 -0.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 10 13 2 0 0 0 11 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015460 > ALDRICH > 515205 > - > - > - > - > 16273260 $$$$ 13 15 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 9 1 0 6 9 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004954 > ALDRICH > 300764 > - > - > - > - > 16273260 $$$$ 17 19 0 0 0 1 V2000 0.2586 -0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0966 0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 1.5655 -0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8310 -1.2310 0.0000 N 0 0 0 0 0 0 0 0 0 -1.5448 0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0.7621 2.1103 0.0000 C 0 0 0 0 0 0 0 0 0 1.7448 -2.3931 0.0000 C 0 0 0 0 0 0 0 0 0 2.7069 -0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9897 -0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 -2.4931 2.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0.2586 3.4310 0.0000 O 0 0 0 0 0 0 0 0 0 3.0828 -2.9655 0.0000 C 0 0 0 0 0 0 0 0 0 4.0310 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 -3.4207 -0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 -3.9034 1.7897 0.0000 C 0 0 0 0 0 0 0 0 0 4.2103 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 -4.3690 0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 1 0 0 0 8 13 2 0 0 0 9 14 1 0 0 0 10 15 2 0 0 0 12 16 2 0 0 0 14 17 2 0 0 0 5 9 2 0 0 0 13 16 1 0 0 0 15 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00435481 > ALDRICH > 543322 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 6.9042 -6.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3917 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -5.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -6.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -5.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -6.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -6.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -5.2750 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -6.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 5 2 0 0 0 0 8 9 2 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 3 1 0 0 0 0 4 2 1 0 0 0 0 6 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863677 > ALDRICH > 511528 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -2.1785 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 0.9525 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 10 9 1 0 11 10 1 0 12 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00130155 > ALDRICH > 376523 > - > - > - > - > 16273260 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -2.3769 -0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3769 -1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6624 -1.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -1.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6624 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 -1.4560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 -0.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 -0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 0.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4594 1.2717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8949 0.8317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 1.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 -1.5006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 -0.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -0.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 10 15 2 0 10 16 1 0 16 17 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00082731 > ALDRICH > 370444 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 4.8892 -6.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8892 -7.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 -7.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3181 -7.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3181 -6.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 -5.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1027 -7.4570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5877 -6.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1027 -6.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4098 -6.7896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3568 -5.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1772 -5.9660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1772 -5.1438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 -6.3771 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 12 1 NO2 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 11 M SDI 1 4 4.5100 -5.9200 4.3000 -6.2700 M SMT 1 NO2 M SBV 1 11 0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005720 > ALDRICH > N17807 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.5345 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -0.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 OCH3 M SBV 1 15 -3.0821 3.4833 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047173 > ALDRICH > 515213 > - > - > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.5345 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -0.1289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -0.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 -1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 -1.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 10 7 1 0 11 10 1 0 10 12 2 0 11 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 13 14 15 16 M SBL 1 1 14 M SMT 1 t-Bu M SBV 1 14 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093939 > ALDRICH > 518107 > - > - > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.5086 0.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5086 -0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 -0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 0.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 -0.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 -0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0121 -0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 0.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 1.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 7 10 1 0 9 11 1 0 9 12 1 0 8 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00071813 > ALDRICH > 550817 > - > - > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.5345 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -0.1289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -0.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 -1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 -1.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 10 7 1 0 11 10 1 0 10 12 2 0 11 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 13 14 15 16 M SBL 1 1 14 M SMT 1 t-Bu M SBV 1 14 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01318399 > ALDRICH > 510149 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.4653 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 0.2850 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 0.1289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 1 10 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 11 13 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00175291 > ALDRICH > 533076 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 4.8969 -6.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8969 -6.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6155 -7.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 -6.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 -6.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6155 -5.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1105 -7.2452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5954 -6.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1105 -5.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4175 -6.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 -5.7430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -4.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 8 10 1 0 0 0 0 1 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 G 11 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SDI 1 4 4.5100 -5.7000 4.3000 -6.0500 M SMT 1 OCH3 M SBV 1 11 0.7200 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005620 > ALDRICH > M15451 > - > - > - > - > 16273260 $$$$ 13 15 0 0 0 0 0 0 0 0 1 V2000 -0.0988 1.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 0.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 -0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -0.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7262 1.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 -0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3441 -0.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5191 -0.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 -1.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 3 1 0 10 11 1 0 11 12 1 0 12 4 1 0 12 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009748 > ALDRICH > 336467 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.7617 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 9 1 0 9 8 1 0 8 5 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005706 > ALDRICH > M51601 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.5345 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -0.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 11 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005640 > ALDRICH > I7017 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 1 V2000 0.3897 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0.3897 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9034 1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 1.7793 0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 -0.9034 -1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 1.7793 -1.4483 0.0000 N 0 0 0 0 0 0 0 0 0 -2.1207 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.8828 2.5483 0.0000 Br 0 0 0 0 0 0 0 0 0 2.5966 -0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 -2.1207 -0.9897 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 3 8 1 0 0 0 4 9 2 0 0 0 5 10 2 0 0 0 6 9 1 0 0 0 7 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00671502 > ALDRICH > 524336 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.3980 0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -0.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -0.5601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 0.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 1.5456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 0.1075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -1.5456 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 0.9296 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 5 9 1 0 9 10 2 0 8 11 2 0 3 12 1 0 1 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043905 > ALDRICH > 633623 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.7996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 7 10 1 0 0 0 6 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -6.5952 6.2709 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010679 > ALDRICH > 259055 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.3926 -0.1285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3919 1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 1.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 0.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -0.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 -0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 -1.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 5 1 0 10 1 1 0 11 10 1 0 10 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022908 > ALDRICH > 379492 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 6.0323 -6.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 -6.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 -6.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 -5.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 -5.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0323 -5.7001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 -4.4647 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8154 -6.7814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2973 -6.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8154 -5.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 6 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055992 > ALDRICH > 457396 > - > - > - > - > 16273260 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 1.3458 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 3 2 0 0 0 0 8 7 1 0 0 0 0 9 6 1 0 0 0 0 2 3 1 0 0 0 0 8 9 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00605324 > ALDRICH > 515574 > - > - > - > - > 16273260 $$$$ 29 30 0 0 0 0 0 0 0 0 1 V2000 1.8547 -1.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 -2.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 -2.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 -2.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 -1.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 -1.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0683 -2.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -2.1535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0683 -1.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -3.6029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -0.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5532 -2.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8412 -2.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1292 -2.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 -2.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -2.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -2.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 -2.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 -2.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -2.9771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 3.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 3.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 2.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 1.9586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 1.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 -0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -0.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1427 -1.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 7 10 2 0 9 11 2 0 2 20 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 1 29 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 9 12 13 14 15 16 17 18 19 20 M SBL 1 1 13 M SMT 1 CH3(CH2)6CH2^O M SBV 1 13 0.7120 0.4111 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 9 21 22 23 24 25 26 27 28 29 M SBL 2 1 22 M SMT 2 CH3(CH2)6CH2^O M SBV 2 22 0.7120 -0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00674067 > ALDRICH > 462187 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.5345 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005660 > ALDRICH > 220027 > RIEDEL > 62690 > - > - > 16273260 $$$$ 11 12 0 0 0 1 V2000 0.1414 -0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0.1414 0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 1.5345 -1.2310 0.0000 N 0 0 0 0 0 0 0 0 0 -1.1000 -1.5241 0.0000 C 0 0 0 0 0 0 0 0 0 1.5345 1.0655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.1000 1.3552 0.0000 C 0 0 0 0 0 0 0 0 0 2.3345 -0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3414 -0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3414 0.6379 0.0000 C 0 0 0 0 0 0 0 0 0 3.7586 -0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5759 1.3552 0.0000 N 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 4 8 2 0 0 0 6 9 2 0 0 0 7 10 1 0 0 0 9 11 1 0 0 0 5 7 2 0 0 0 8 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093426 > ALDRICH > 525588 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.3375 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 -0.9933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 -0.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 0.1039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 -0.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 0.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 0.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 -0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 -1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 2 0 4 6 1 0 3 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 1 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005617 > ALDRICH > 120812 > - > - > - > - > 16273260 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.0045 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 -1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 -1.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 -1.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 -0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -0.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 -1.4635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 0.6533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8383 0.8242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 1.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0518 0.0273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6324 1.0370 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4335 0.9742 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 2 1 0 7 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 M CHG 2 14 -1 15 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037931 > ALDRICH > I3875 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 4.6258 -6.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 -7.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 -7.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 -7.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 -6.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 -5.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8393 -7.3647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3242 -6.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8393 -6.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3444 -5.0487 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.0564 -4.6347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 -4.6347 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 6 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 9 M SDI 1 4 5.5400 -5.3200 5.1300 -5.3200 M SMT 1 NO2 M SBV 1 9 0.0000 -0.8300 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010056 > ALDRICH > 269964 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.7929 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0785 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -1.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 4 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 ^OCH3 M SBV 1 13 -5.0753 4.1178 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00153023 > ALDRICH > 511188 > - > - > - > - > 16273260 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 -1.5193 1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8048 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8048 2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 0.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 1.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 2.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 0.0788 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1307 0.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 0.0788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6943 -2.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -1.9837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 7 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134318 > ALDRICH > 366633 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.3392 0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 -0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 -1.1231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 -0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 0.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8569 -0.9894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 -0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 0.3453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 1.1231 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 9 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02179276 > ALDRICH > 694711 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.5846 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 -0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8701 -0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 -0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 0.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8701 1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 -0.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 0.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3471 -0.4113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 -0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 -1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3471 1.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 1 0 12 11 1 0 13 12 1 0 10 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005609 > ALDRICH > E32800 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -4.9027 5.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9027 4.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1882 4.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4737 4.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4737 5.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1882 5.9927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 4.5003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2042 5.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 5.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 6.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 7.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 5.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -6.6587 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9027 -7.0698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 -7.0698 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 6 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 14 M SMT 1 NO2 M SBV 1 14 -0.2136 -1.0169 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04973979 > ALDRICH > 691534 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.1372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 1.1372 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06659023 > ALDRICH > 692298 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.8200 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -1.3635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 0.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03407363 > ALDRICH > 694681 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -0.9932 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 1 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06659677 > ALDRICH > 692549 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.4043 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 -0.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8092 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 0.5114 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 1.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -0.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 1 10 1 0 9 11 2 0 8 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022795 > ALDRICH > 366978 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.8200 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -1.3635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 0.1303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07778360 > ALDRICH > 692530 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -0.9932 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 0.8236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 1 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005671 > ALDRICH > 47080 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 1.2216 -1.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 -0.8236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 1 9 1 0 4 9 2 0 6 10 1 0 10 11 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 11 M SMT 1 ^OCH3 M SBV 1 11 0.7145 -0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09038907 > ALDRICH > 696463 > - > - > - > - > 16273260 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -2.1492 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3242 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 -0.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3242 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 -0.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 -0.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 0.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 -1.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 -0.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 0.0114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 1.2460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 7 11 1 0 11 12 1 0 12 13 2 0 13 8 1 0 14 13 1 0 15 14 1 0 14 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00985058 > ALDRICH > 694010 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 4.6852 -2.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 -2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1624 -3.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6809 -3.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2016 -3.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2037 -2.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 -3.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1259 -3.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 -2.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7239 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0222 -3.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 6 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00030195 > ALDRICH > 687227 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -0.5369 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9658 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7326 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 -0.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 2 1 0 8 10 1 0 10 11 1 0 10 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03001425 > ALDRICH > 687782 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 5.1075 -2.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 -3.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6271 -3.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 -3.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 -2.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6271 -2.4415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5897 -3.6404 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.7173 -3.5269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0700 -3.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7173 -2.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5897 -2.4425 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 1 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10000894 > ALDRICH > 691526 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.3923 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -0.5986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -0.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 -0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 -1.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 1.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 1.5048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 7 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 9 13 1 0 0 0 13 14 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 CN M SBV 1 14 -5.9820 7.6856 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10000910 > ALDRICH > 696293 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.1372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.9796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1184 1.1372 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 9 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08272228 > ALDRICH > 692557 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.7603 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 7 10 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005802 > ALDRICH > D165603 > - > - > - > - > 16273260 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 0.9398 -0.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 -1.4687 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9790 -1.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 -0.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 -0.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 -1.3542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 -0.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 -2.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 -0.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7021 -0.6000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1843 0.2969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1469 -2.0979 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 3 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 13 20 1 0 0 0 0 M CHG 2 3 1 18 -1 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____693588 > ALDRICH > 693588 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 3.9292 -2.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 -3.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1381 -3.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7259 -3.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9153 -3.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5169 -2.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2088 -3.9559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6967 -3.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5153 -3.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8701 -2.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6316 -2.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4623 -2.6198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7017 -3.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3017 -3.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00228454 > ALDRICH > 681466 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 2.8511 0.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8511 -0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5655 -0.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 -0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 0.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 0.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 0.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 -0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 -0.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 -0.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9945 0.9028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 -1.5694 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 2 1 0 0 0 0 1 5 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 9 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01569508 > ALDRICH > 679119 > - > - > - > - > 16273260 $$$$ 13 15 0 0 0 0 0 0 0 0 1 V2000 -1.4779 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2404 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4779 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8904 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9971 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2404 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -0.9703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8904 -0.6348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 7 11 1 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02668148 > ALDRICH > 684910 > - > - > - > - > 16273260 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 4.7693 -2.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 -3.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2764 -3.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7836 -3.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7836 -2.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2764 -2.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -3.4056 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6819 -2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -2.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2539 -2.3577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2384 -1.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1074 -4.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4877 -3.6388 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9325 -4.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0471 -3.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8722 -3.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 -3.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1468 -4.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 1 10 1 0 0 0 0 7 17 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 17 18 2 0 0 0 0 12 17 1 0 0 0 0 G 10 1 OCH3 G 17 7 Boc M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 10 11 M SBL 1 1 3 M SDI 1 4 4.4900 -2.3200 4.3500 -2.5700 M SMT 1 OCH3 M SBV 1 3 0.5100 -0.2900 M SAL 2 7 12 13 14 15 16 17 18 M SBL 2 1 4 M SDI 2 4 6.3200 -3.8200 6.6000 -3.7200 M SMT 2 Boc M SBV 2 4 -0.1900 0.5600 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08272248 > ALDRICH > 680613 > - > - > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 1.1324 0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 0.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 0.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1324 -0.2164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 -0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 -0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 -1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 -0.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 -1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 -1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 1.4338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 -0.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 -1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1861 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 1.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 -1.9500 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 6 9 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 11 1 0 0 0 8 12 2 0 0 0 10 13 2 0 0 0 11 14 2 0 0 0 11 15 2 0 0 0 12 13 1 0 0 0 13 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00056018 > ALDRICH > A6250 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 6.3706 -6.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3706 -6.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 -5.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 -6.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 -6.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 -7.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 -5.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6600 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 -7.1602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 -5.7036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 1 1 0 0 0 0 4 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005679 > ALDRICH > A59654 > FLUKA > 08245 > - > - > 16273260 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 0.0408 0.3242 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5257 0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 1.6591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 0.9917 0.0000 Si 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 1.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 0.1695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 -1.1047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -0.3902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 -1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 1 9 1 0 4 9 2 0 2 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 14 1 1 0 15 14 1 0 14 16 2 0 15 17 1 0 15 18 1 0 18 19 1 0 17 20 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09836230 > ALDRICH > 685895 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -0.9854 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9854 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 -0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 -0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 0.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 -0.6634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 0.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 -0.8237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 5 9 1 0 0 0 2 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00152101 > ALDRICH > 18805 > - > - > - > - > 16273260 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 1.6473 -0.4090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.9525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 2 2 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 6 1 0 0 0 2 11 1 0 0 0 12 10 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012683 > ALDRICH > 134228 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.7400 -6.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4544 -6.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4544 -5.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -4.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0255 -5.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0255 -6.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2391 -6.4584 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.7240 -5.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2391 -5.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4940 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9420 -7.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3010 -7.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 -4.9660 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3110 -4.1439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 -5.3771 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 3 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 5 13 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 G 13 5 NO2 M CHG 2 13 1 15 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 13 14 15 M SBL 1 1 12 M SDI 1 4 4.6500 -4.9200 4.4400 -5.2700 M SMT 1 NO2 M SBV 1 12 0.7200 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005811 > ALDRICH > 850128 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.8930 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.9525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -0.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 11 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005635 > ALDRICH > 274453 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.2074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.0499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00075438 > ALDRICH > 357839 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 5.3318 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 -6.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0462 -6.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7607 -6.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7607 -5.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0462 -5.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5453 -6.7904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0260 -6.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5453 -5.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 -6.9493 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8990 -6.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 -7.7729 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 2 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 2 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 9 M SDI 1 4 4.7400 -6.6200 4.9500 -6.9800 M SMT 1 NO2 M SBV 1 9 0.7200 0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005710 > ALDRICH > N17734 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.6545 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 -1.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 -1.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2255 -0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -1.2851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -0.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 0.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 0.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 1.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 0.4744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 G 12 10 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -0.8400 0.3600 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00189407 > ALDRICH > 395307 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.1068 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1628 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 0.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 10 2 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005633 > ALDRICH > I3807 > FLUKA > 57290 > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.3926 -0.1285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3919 1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 1.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 0.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -0.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 -0.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 -0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 -1.3631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 5 1 0 10 1 1 0 11 10 1 0 10 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038005 > ALDRICH > 377104 > - > - > - > - > 16273260 $$$$ 16 18 0 0 0 0 0 0 0 0 1 V2000 -2.9964 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9964 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2979 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00068178 > ALDRICH > 524247 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 0.0792 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 -0.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8625 1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 -1.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6375 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 9 1 0 0 0 0 9 4 2 0 0 0 0 10 5 1 0 0 0 0 6 3 2 0 0 0 0 10 8 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321301 > ALDRICH > 473731 > - > - > - > - > 16273260 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -2.4713 0.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -0.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 -0.6941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 -0.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 0.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 0.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 -0.5366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 0.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 0.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 -1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 -0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 1.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 0.7983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 11 1 0 0 0 9 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022894 > ALDRICH > B8750 > - > - > - > - > 16273260 $$$$ 13 15 0 0 0 1 V2000 1.5448 0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0.1483 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 2.3414 -0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 2.4483 1.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0.1483 -1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0897 1.0103 0.0000 C 0 0 0 0 0 0 0 0 0 1.5448 -1.5793 0.0000 N 0 0 0 0 0 0 0 0 0 3.7517 -0.0138 0.0000 C 0 0 0 0 0 0 0 0 0 3.7517 1.3655 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0897 -1.8724 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3310 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 -2.3310 -1.1517 0.0000 C 0 0 0 0 0 0 0 0 0 -3.5690 1.0103 0.0000 Cl 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 11 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093727 > ALDRICH > 519340 > - > - > - > - > 16273260 $$$$ 30 34 0 0 0 0 0 0 0 0 1 V2000 4.7903 -3.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8031 -2.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 -3.7113 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7611 -3.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 -2.7250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2774 -4.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 -4.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7575 -5.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2774 -5.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7973 -5.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7973 -4.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -3.5415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4871 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7871 -2.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3871 -2.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6871 -1.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3871 -1.1661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7871 -1.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4871 -1.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 -2.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 -1.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7229 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 -1.1937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 -1.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3033 -2.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7907 -3.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3033 -3.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7211 -2.0927 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 1 0 0 0 0 3 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 10 11 2 0 0 0 0 11 6 1 0 0 0 0 4 12 2 0 0 0 0 13 5 1 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 20 5 1 0 0 0 0 21 20 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 2 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 1 1 0 0 0 0 25 30 2 0 0 0 0 30 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00867216 > ALDRICH > L134 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 1 V2000 0.8586 -0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0.8586 -1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3793 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 2.2517 0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.3793 -2.2483 0.0000 C 0 0 0 0 0 0 0 0 0 2.2517 -1.9552 0.0000 N 0 0 0 0 0 0 0 0 0 -1.6207 -0.0897 0.0000 C 0 0 0 0 0 0 0 0 0 3.0414 -0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 -1.6207 -1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8586 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8586 2.0828 0.0000 O 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 2 0 0 0 4 8 2 0 0 0 5 9 2 0 0 0 7 10 1 0 0 0 10 11 2 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02093664 > ALDRICH > 513830 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.4500 -0.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3333 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9333 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -1.2375 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 2 2 0 0 0 0 7 6 1 0 0 0 0 8 3 2 0 0 0 0 9 4 1 0 0 0 0 10 8 1 0 0 0 0 11 6 1 0 0 0 0 3 5 1 0 0 0 0 11 10 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683530 > ALDRICH > 524867 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.3923 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -0.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -1.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -0.8938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 -1.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 0.8536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.4411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 1.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 2 1 0 7 10 1 0 11 9 1 0 12 11 1 0 11 13 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014570 > ALDRICH > 357987 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.1772 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8763 0.8409 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 -0.2822 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.5831 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 10 9 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 12 13 14 15 M SBL 1 1 13 M SMT 1 CF3 M SBV 1 13 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00182114 > ALDRICH > 422223 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.9945 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -0.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -1.6951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -0.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010678 > ALDRICH > 259047 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 0.0797 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.0508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.0305 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0772 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 -1.4416 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 6 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 11 M SMT 1 NO2 M SBV 1 11 -4.8187 5.8273 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005683 > ALDRICH > 638854 > - > - > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.7495 -0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 0.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -0.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -1.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -1.2053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 0.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 0.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 0.2857 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8905 0.1282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 1.3628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 -0.6925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 12 1 0 0 0 4 13 1 0 0 0 14 12 1 0 0 0 12 15 2 0 0 0 11 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005648 > ALDRICH > B82707 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.3409 2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 -0.2199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 0.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 2.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 2.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 0.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 2.7799 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 -1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 -2.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 -2.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00056017 > ALDRICH > A6125 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.1760 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 -0.9525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.5414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 -0.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01580034 > ALDRICH > 696846 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.2417 -0.3333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7292 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 1.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -1.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9667 -0.3792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 6 2 0 0 0 0 8 1 1 0 0 0 0 9 4 2 0 0 0 0 10 5 2 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 6 1 0 0 0 0 5 3 1 0 0 0 0 11 12 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863665 > ALDRICH > 511129 > - > - > - > - > 16273260 $$$$ 14 16 0 0 0 0 0 0 0 0 1 V2000 -0.0101 -0.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 -0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 0.2194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0059 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 0.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 4 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 5 2 0 6 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004957 > FLUKA > 51370 > - > - > - > - > 16273260 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005606 > ALDRICH > A95502 > - > - > - > - > 16273260 $$$$ 19 21 0 0 0 0 0 0 0 0 1 V2000 -2.4713 0.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 0.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 -0.6656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 0.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 1.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -1.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 -1.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 -2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -1.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 -0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 -0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 1.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 2.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 9 10 1 0 0 0 7 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 10 18 1 0 0 0 10 19 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00057094 > ALDRICH > B8875 > - > - > - > - > 16273260 $$$$ 22 24 0 0 0 0 0 0 0 0 1 V2000 -0.2162 0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 0.1035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 1.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 -0.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9974 1.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 0.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6384 1.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 -0.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 -0.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 -0.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 -0.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0716 -1.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3571 -1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 1.5451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 1.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 2 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 15 1 0 0 0 1 21 1 0 0 0 21 22 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 21 22 M SBL 1 1 23 M SMT 1 ^OCH3 M SBV 1 23 -4.8850 6.7185 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00055977 > ALDRICH > B1251 > - > - > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.1080 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 0.6961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 0.9525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 -0.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 2 1 0 4 10 1 0 11 9 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 14 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005656 > ALDRICH > 855480 > - > - > - > - > 16273260 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -0.2775 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 -0.0501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 1.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 3 10 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037974 > ALDRICH > 636800 > SIGMA > B0501 > - > - > 16273260 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.9130 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1985 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1985 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -1.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2145 -0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5545 0.3337 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5545 1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5545 -0.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 -0.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 0.3337 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9130 -0.7305 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 14 10 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 16 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012079 > ALDRICH > I1000 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 7.4110 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4110 -2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1255 -3.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8399 -2.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8399 -1.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1255 -1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6246 -2.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1053 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6246 -1.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6905 -3.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6860 -3.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 2 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 G 10 2 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SDI 1 4 6.8200 -2.8100 7.0200 -3.1700 M SMT 1 OCH3 M SBV 1 10 0.7200 0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022780 > ALDRICH > 139858 > - > - > - > - > 16273260 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -0.2788 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 -1.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4197 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9348 0.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 2 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00053554 > ALDRICH > B5131 > - > - > - > - > 16273260 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.2981 -0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 -1.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -1.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 -0.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 -1.8107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 -1.1433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 -0.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 0.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 1.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1547 0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 0.8734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 0.8734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0892 1.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 1 0 11 10 1 0 11 12 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 12 17 1 0 15 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010530 > ALDRICH > 284106 > - > - > - > - > 16273260 $$$$ 12 14 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 2 1 0 0 0 4 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00046910 > ALDRICH > M8376 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 0.8417 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -1.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 -0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 1.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 0.1917 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 0.7500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 7 2 0 0 0 0 10 6 1 0 0 0 0 11 10 2 0 0 0 0 12 10 1 0 0 0 0 13 7 1 0 0 0 0 3 5 1 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00152016 > ALDRICH > 518743 > - > - > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1785 0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -0.1911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 0.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 1.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 1.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 1.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 1.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.3217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 -1.5563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 11 13 2 0 0 0 7 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022890 > SIGMA > I9008 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -0.9932 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 1 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005680 > ALDRICH > 222410 > - > - > - > - > 16273260 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 1.1514 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 -1.2848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 0.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4369 1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 1 0 8 9 2 0 9 2 1 0 3 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00047200 > ALDRICH > 246212 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.3000 0.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -1.1250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.4875 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 1.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 0.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -1.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9167 -0.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9167 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 5 2 0 0 0 0 9 7 2 0 0 0 0 10 7 1 0 0 0 0 11 3 1 0 0 0 0 12 4 2 0 0 0 0 13 6 2 0 0 0 0 14 12 1 0 0 0 0 15 14 2 0 0 0 0 3 6 1 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683552 > ALDRICH > 525871 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.8128 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 -0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0281 0.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 0.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 -0.1013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 8 1 0 0 0 10 11 2 0 0 0 3 12 1 0 0 0 12 13 1 0 0 0 10 14 1 0 0 0 14 15 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -5.3122 4.1927 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 14 15 M SBL 2 1 15 M SMT 2 OCH3 M SBV 2 15 -5.3098 3.3705 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134300 > ALDRICH > 365564 > - > - > - > - > 16273260 $$$$ 16 18 0 0 0 1 V2000 0.2138 -0.2138 0.0000 C 0 0 0 0 0 0 0 0 0 1.6069 -0.1207 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5724 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 -0.5724 -1.3345 0.0000 N 0 0 0 0 0 0 0 0 0 2.2448 1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 2.3655 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9034 0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9034 -0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 3.6345 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 1.5000 2.2862 0.0000 N 0 0 0 0 0 0 0 0 0 3.7586 -1.2138 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0862 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 -3.0862 -1.6069 0.0000 C 0 0 0 0 0 0 0 0 0 4.3931 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2966 0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2966 -0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 2 0 0 0 3 7 1 0 0 0 4 8 1 0 0 0 5 9 2 0 0 0 5 10 1 0 0 0 6 11 1 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 9 14 1 0 0 0 12 15 2 0 0 0 13 16 2 0 0 0 7 8 2 0 0 0 11 14 2 0 0 0 15 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134432 > ALDRICH > 376868 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.5345 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 0.9525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 12 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005657 > ALDRICH > 115312 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -0.9932 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.8236 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 2 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00238550 > ALDRICH > 524344 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 5.0879 -3.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 -3.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5992 -4.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1063 -3.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1063 -3.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5992 -2.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6644 -3.9220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0004 -3.4449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6644 -2.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5992 -2.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8543 -2.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4373 -2.3036 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4695 -1.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 -2.8741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -2.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 1 14 1 0 0 0 0 9 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 2 3 1 0 0 0 0 11 13 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 14 15 1 0 0 0 0 G 14 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 8 M SDI 1 4 4.8100 -2.8300 4.6700 -3.0900 M SMT 1 OCH3 M SBV 1 8 0.5100 -0.2800 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09265112 > ALDRICH > 677973 > - > - > - > - > 16273260 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -2.5865 -0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5865 -1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 -2.0247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -0.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 -0.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3729 -1.8671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 -1.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3729 -0.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1189 0.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6853 0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 0.8607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 1.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -0.1903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 1.8676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 1.2025 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7644 2.0247 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5865 1.2025 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 0.3804 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 G 16 13 CF3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 16 17 18 19 M SBL 1 1 14 M SMT 1 CF3 M SBV 1 14 -0.8300 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00209620 > ALDRICH > 422282 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 0.0797 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2361 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 3 10 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08272232 > ALDRICH > 696218 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.3007 0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 -0.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 -0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 -0.5378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0127 0.9532 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 -0.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 -0.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5345 0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 -0.9547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 1 11 1 0 12 10 1 0 13 12 1 0 10 14 2 0 13 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005610 > ALDRICH > 138096 > - > - > - > - > 16273260 $$$$ 36 37 0 0 0 0 0 0 0 0 1 V2000 3.6792 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -1.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 -0.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2125 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 -1.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3458 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3583 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3583 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6417 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2167 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9333 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9292 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5042 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0708 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0708 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 2 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 8 1 0 0 0 0 11 6 2 0 0 0 0 12 10 2 0 0 0 0 13 19 1 0 0 0 0 14 13 2 0 0 0 0 15 6 1 0 0 0 0 16 7 1 0 0 0 0 17 9 1 0 0 0 0 18 10 1 0 0 0 0 19 23 1 0 0 0 0 20 14 1 0 0 0 0 21 15 1 0 0 0 0 22 18 1 0 0 0 0 23 31 1 0 0 0 0 24 20 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 27 32 1 0 0 0 0 28 27 1 0 0 0 0 29 22 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 24 1 0 0 0 0 33 21 1 0 0 0 0 34 17 2 0 0 0 0 35 16 2 0 0 0 0 36 25 1 0 0 0 0 9 7 2 0 0 0 0 35 34 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00159858 > ALDRICH > 389897 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.1785 0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 -0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 0.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -0.3838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 1.3635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 3 10 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00069711 > ALDRICH > M8002 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.3492 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.2840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3468 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 1 0 10 11 2 0 10 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009739 > ALDRICH > 246263 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 4.7572 -2.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7572 -3.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2768 -3.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7965 -3.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7965 -2.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2768 -2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 -3.3446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 -2.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3671 -2.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2768 -4.0571 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 3 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD10000889 > ALDRICH > 687766 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.3926 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3919 0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3922 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1073 0.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8211 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 -0.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8208 0.6674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 1.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 -1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1071 -1.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 5 1 0 10 3 1 0 11 10 1 0 10 12 2 0 13 1 1 0 14 13 1 0 13 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00039691 > ALDRICH > 375772 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.7617 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 -0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -0.6122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7617 0.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 1.4372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -1.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 8 10 2 0 9 11 2 0 7 12 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005812 > ALDRICH > 183075 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 5.3127 -6.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3127 -6.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 -7.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -6.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -6.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0272 -5.6521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5263 -7.1445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0112 -6.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5263 -5.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 -5.6535 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6008 -4.8313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 -6.0646 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 1 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 1 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 9 M SDI 1 4 4.9400 -5.6000 4.7300 -5.9600 M SMT 1 NO2 M SBV 1 9 0.7100 -0.4100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005709 > ALDRICH > 130214 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -0.7483 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 -0.2822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 0.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005641 > ALDRICH > 286281 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 0.0046 -0.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 -0.7163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 -0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 0.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 -0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 0.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4055 0.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -0.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1081 0.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 1 2 0 3 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 1 1 0 8 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005621 > ALDRICH > D166006 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.3337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 7 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005800 > ALDRICH > 193984 > FLUKA > 67590 > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 5.9360 -6.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9360 -6.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -7.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -6.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 -6.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -5.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7590 -7.1810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2670 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7590 -5.7773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 -5.6786 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.0045 -6.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3698 -5.8421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3698 -7.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 1 1 0 0 0 0 5 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005613 > ALDRICH > C47809 > - > - > - > - > 16273260 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 -1.3455 -0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 -1.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -2.2186 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0834 -1.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 -0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -2.0611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -1.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -3.2556 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8611 2.3017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 2.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 1.6056 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4322 2.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 2.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 3.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 1.7632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 3.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 0.5686 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 3 10 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 12 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 16 1 0 0 0 14 21 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____696838 > ALDRICH > 696838 > - > - > - > - > 16273260 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.6802 0.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 -0.9832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 0.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 0.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -0.8256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0183 -0.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2478 0.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 0.5107 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2478 1.7439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -1.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 -1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 -0.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 -1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9598 -0.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1761 -1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1761 -0.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 7 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 18 19 2 0 0 0 13 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 13 14 15 16 17 18 19 M SBL 1 1 14 M SMT 1 Boc M SBV 1 14 -10.3034 4.2332 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD11045434 > ALDRICH > 696811 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.5715 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0005 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 -0.7949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9275 0.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 0.9525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3565 0.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 0.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 1 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 2 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 4 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 ^OCH3 M SBV 1 14 -5.6971 4.9321 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00005662 > ALDRICH > 286583 > FLUKA > 65372 > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 4.4731 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4731 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5123 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5123 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 -3.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4356 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 -2.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0335 -3.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2677 -2.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 -4.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 3 12 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00022796 > ALDRICH > 675040 > - > - > - > - > 16273260 $$$$ 18 20 0 0 0 1 V2000 0.0552 -0.2793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6414 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 1.2379 -0.2793 0.0000 C 0 0 0 0 0 0 0 0 0 -0.6414 -1.2379 0.0000 N 0 0 0 0 0 0 0 0 0 -1.7690 0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 -0.2759 1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 1.8276 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 1.8276 0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 -1.7690 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7931 0.9034 0.0000 C 0 0 0 0 0 0 0 0 0 -1.0690 2.6828 0.0000 O 0 0 0 0 0 0 0 0 0 3.0138 -1.3034 0.0000 C 0 0 0 0 0 0 0 0 0 3.0138 0.7448 0.0000 C 0 0 0 0 0 0 0 0 0 -2.7931 -1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8172 0.3138 0.0000 C 0 0 0 0 0 0 0 0 0 3.6034 -0.2793 0.0000 C 0 0 0 0 0 0 0 0 0 -3.8172 -0.8724 0.0000 C 0 0 0 0 0 0 0 0 0 4.7862 -0.2793 0.0000 F 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 1 4 1 0 0 0 2 5 1 0 0 0 2 6 1 0 0 0 3 7 1 0 0 0 3 8 2 0 0 0 4 9 1 0 0 0 5 10 1 0 0 0 6 11 2 0 0 0 7 12 2 0 0 0 8 13 1 0 0 0 9 14 1 0 0 0 10 15 2 0 0 0 12 16 1 0 0 0 14 17 2 0 0 0 16 18 1 0 0 0 5 9 2 0 0 0 13 16 2 0 0 0 15 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00278629 > ALDRICH > 549819 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 5.3205 -6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3205 -6.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 -7.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7494 -6.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7494 -6.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 -5.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5298 -7.1535 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0147 -6.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5298 -5.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0349 -4.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 -5.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6014 -4.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 6 10 1 0 0 0 0 1 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 G 11 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 0.7200 -0.4200 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863615 > ALDRICH > 497231 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.3314 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 -0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -0.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 -0.3553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4533 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 0.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 1 1 0 8 10 2 0 7 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00030253 > ALDRICH > 466921 > - > - > - > - > 16273260 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.8631 0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 -1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 -0.9295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 -0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 -0.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0686 0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 1.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0806 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 -0.6745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 -1.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8631 -0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 6 12 1 0 0 0 12 13 1 0 0 0 2 14 1 0 0 0 14 15 1 0 0 0 10 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -4.4879 3.1905 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 14 15 M SBL 2 1 15 M SMT 2 ^OCH3 M SBV 2 15 -5.5559 2.5739 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 16 17 M SBL 3 1 17 M SMT 3 OCH3 M SBV 3 17 -4.6384 2.0674 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00134302 > ALDRICH > 365580 > - > - > - > - > 16273260 $$$$ 10 11 0 0 0 0 0 0 0 0 1 V2000 -1.3492 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3492 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -1.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3492 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6348 1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 6 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08272233 > ALDRICH > 703451 > - > - > - > - > 16273260 $$$$ 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.4746 -2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 -2.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 -3.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 -3.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 -3.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 -2.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3844 -3.2609 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.0317 -2.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3844 -2.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -3.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 -3.2609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 -3.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8648 -4.1588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 10 13 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD11656094 > ALDRICH > 704636 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 5.3918 -2.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 -3.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9115 -3.6396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4311 -3.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4311 -2.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9115 -2.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0017 -3.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3544 -3.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0017 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 -3.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3918 -3.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 2 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 G 10 2 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06659665 > ALDRICH > 702838 > - > - > - > - > 16273260 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 4.8339 -3.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8339 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 -2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 -3.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7946 -3.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 -4.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4045 -3.9312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7572 -3.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4045 -2.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9241 -2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 -2.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9241 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 -3.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9633 -2.6604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4812 -2.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 14 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 G 14 11 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04116182 > ALDRICH > 701521 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.9932 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 1.2346 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 3 10 1 0 1 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____707058 > ALDRICH > 707058 > - > - > - > - > 16273260 $$$$ 22 22 0 0 0 0 0 0 0 0 1 V2000 -2.6749 0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -0.9746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 -0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 -0.8170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0236 -0.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 -1.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 -0.8170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 1.2324 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6012 1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 2.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 -2.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6821 -1.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3941 -1.6406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6821 -2.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 0.1169 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 7 1 0 0 0 11 10 1 0 0 0 18 11 1 0 0 0 12 9 1 0 0 0 13 12 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 10 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > A_____707279 > ALDRICH > 707279 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.9932 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.4125 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 3 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09027015 > ALDRICH > 707155 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -0.9932 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 3 10 1 0 2 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09027021 > ALDRICH > 707147 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 1.2192 1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4357 0.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 -0.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 0.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2805 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 -0.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 1.2285 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2699 -1.2361 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 7 10 1 0 9 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03090642 > ALDRICH > 708798 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 -1.8213 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 -1.3635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3923 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1068 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8772 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3923 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1068 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 2 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 10 9 1 0 11 10 1 0 10 12 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09743457 > ALDRICH > 702137 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 -1.2954 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1335 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1335 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9182 -1.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9182 0.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 1.2361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 6 10 1 0 0 0 10 11 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 11 M SMT 1 CN M SBV 1 11 -6.3388 5.0947 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08272235 > ALDRICH > 706426 > - > - > - > - > 16273260 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.1921 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 -1.3635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 -0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 -0.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 -1.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0215 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 1.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 -0.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 0.9952 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8076 -0.2423 0.0000 K 0 3 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 5 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 15 M SMT 1 O-K+ M SBV 1 15 -6.3219 5.6988 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07367809 > ALDRICH > 705454 > - > - > - > - > 16273260 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 4.6543 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6543 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 -3.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2642 -3.4354 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.6169 -2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2642 -2.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9650 -4.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4829 -4.0058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7818 -4.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1839 -3.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0007 -3.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4472 -4.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9294 -4.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 7 15 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 2 0 0 0 0 10 15 1 0 0 0 0 G 15 7 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 10 11 12 13 14 15 16 M SBL 1 1 5 M SMT 1 Boc M SBV 1 5 -0.1800 0.5700 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08272245 > ALDRICH > 700738 > - > - > - > - > 16273260 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 4.9898 -3.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9898 -3.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 -4.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -3.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -3.1479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5094 -2.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5996 -3.9333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9523 -3.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5996 -2.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1192 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6389 -2.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1192 -2.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 -2.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8719 -2.8490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 10 12 2 0 0 0 0 1 13 1 0 0 0 0 13 14 3 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01719101 > ALDRICH > 701327 > - > - > - > - > 16273260 $$$$ 9 10 0 0 0 0 0 0 0 0 1 V2000 5.9510 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5510 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7656 -3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2510 -3.6858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7365 -3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5496 -2.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9627 -2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7773 -3.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 -3.4579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 2 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 3 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06659751 > ALDRICH > 702358 > - > - > - > - > 16273260 $$$$ 12 13 0 0 0 0 0 0 0 0 1 V2000 4.6085 -2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 -3.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 -3.8687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6477 -3.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6477 -2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 -2.6688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2184 -3.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5710 -3.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2184 -2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4069 -2.2147 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8297 -2.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8220 -2.3390 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 9 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 G 10 9 NO2 M CHG 2 10 1 12 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 10 11 12 M SBL 1 1 9 M SMT 1 NO2 M SBV 1 9 -0.1900 -0.5700 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08272225 > ALDRICH > 699268 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 5.1064 -2.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1064 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 -3.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1457 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1457 -2.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 -2.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7163 -3.3458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0690 -2.8604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7163 -2.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 -2.2615 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 -4.0583 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 1 10 1 0 0 0 0 3 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09880069 > ALDRICH > 701009 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 4.4564 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -3.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 -2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -3.3437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4190 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0663 -2.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 -2.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 -4.0562 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 8 10 2 0 0 0 0 3 11 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD06656001 > ALDRICH > 691712 > - > - > - > - > 16273260 $$$$ 11 12 0 0 0 0 0 0 0 0 1 V2000 4.7168 -2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7168 -3.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2365 -3.8833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7561 -3.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7561 -2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2365 -2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3267 -3.7687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6794 -3.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3267 -2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 -2.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 -2.3536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 5 1 0 0 0 0 9 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 3 0 0 0 0 G 10 9 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 CN M SBV 1 10 -0.1800 -0.5700 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD07778359 > ALDRICH > 702323 > - > - > - > - > 16273260 $$$$