21 20 0 0 0 0 0 0 0 0 1 V2000 -3.3399 1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9458 1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2447 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5169 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5434 1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8158 1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8424 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7060 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8424 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0750 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1424 0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3740 1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6728 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9717 1.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2707 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1424 2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009534 > FLUKA > 62290 > - > - > - > - > 16320269 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 1.6195 -0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 -0.1605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 -0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 -0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 1.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 1.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 1.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 1.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8219 1.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 1.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 1.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 1.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9579 -0.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 -1.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 -1.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -1.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 3 4 2 0 0 0 1 12 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 3 13 1 0 0 0 13 14 1 0 0 0 1 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 5 6 7 8 9 10 11 12 M SBL 1 2 3 4 M SMT 1 CH2(CH2)6CH^2 M SBV 1 3 -5.3074 5.1828 M SBV 1 4 -5.4260 4.7717 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 13 14 M SBL 2 1 12 M SMT 2 ^OCH3 M SBV 2 12 -8.3578 2.6010 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 15 16 M SBL 3 1 14 M SMT 3 OCH3 M SBV 3 14 -7.2873 2.3954 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008472 > FLUKA > 84860 > - > - > - > - > 16320269 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 -2.9852 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9852 -0.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 1.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 -1.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1145 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5342 0.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3743 0.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1752 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 0.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3444 0.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7644 1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 0.2595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2742 0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1145 0.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5342 0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3743 0.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 3 4 2 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00027218 > ALDRICH > 84840 > - > - > - > - > 16320269 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -3.9172 -0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6292 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3412 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2027 1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 -1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3412 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 4 5 1 0 2 6 2 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 15 17 1 0 17 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009219 > FLUKA > 84830 > - > - > - > - > 16320269 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 1.2429 1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 1.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1861 1.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 2.7249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -2.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -2.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 2 4 1 0 0 0 1 5 2 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 13 6 7 8 9 10 11 12 13 14 15 16 17 18 M SBL 1 1 5 M SMT 1 OCH2(CH2)10CH3 M SBV 1 5 -1.5253 2.3010 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008972 > ALDRICH > 291811 > FLUKA > 64151 > - > - > 16320269 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 3.0372 -6.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -5.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 -6.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 -6.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -4.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 -5.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 -5.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 -3.8156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -7.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 -6.6662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 -6.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 -3.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7250 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4375 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 2 7 1 0 0 0 0 5 12 1 0 0 0 0 2 6 2 0 0 0 0 12 13 1 0 0 0 0 1 3 1 0 0 0 0 13 14 1 0 0 0 0 1 4 2 0 0 0 0 14 15 1 0 0 0 0 2 5 1 0 0 0 0 15 16 1 0 0 0 0 4 6 1 0 0 0 0 16 17 1 0 0 0 0 3 7 2 0 0 0 0 17 18 1 0 0 0 0 5 8 2 0 0 0 0 18 19 1 0 0 0 0 1 9 1 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002197 > ALDRICH > 48700 > - > - > - > - > 16320269 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 -2.5019 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 -0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 10 14 2 0 0 0 3 15 1 0 0 0 15 16 1 0 0 0 1 17 1 0 0 0 17 18 1 0 0 0 2 19 1 0 0 0 19 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 15 M SMT 1 OCH3 M SBV 1 15 -7.3426 3.8167 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 17 18 M SBL 2 1 17 M SMT 2 ^OCH3 M SBV 2 17 -7.3426 4.6388 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 19 20 M SBL 3 1 19 M SMT 3 ^OCH3 M SBV 3 19 -7.6986 4.0222 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026908 > ALDRICH > 513059 > - > - > - > - > 16320269 $$$$ 22 23 0 0 0 0 0 0 0 0 1 V2000 1.3271 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 -0.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3271 3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -0.6130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4896 0.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 -3.2189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 4.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 4.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3612 -0.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0623 3.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 2.6784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 -4.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 -2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2249 0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 4.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3048 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3048 -3.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2249 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2249 -2.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 16 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00065025 > ALDRICH > 347175 > - > - > - > - > 16320269 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 0.6583 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 0.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5958 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -0.2958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -1.0083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3000 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 -1.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 0.4125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 -1.2333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 2 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 1 1 0 0 0 0 8 5 2 0 0 0 0 9 6 1 0 0 0 0 10 9 2 0 0 0 0 11 4 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 12 1 0 0 0 0 15 3 2 0 0 0 0 16 7 2 0 0 0 0 17 5 1 0 0 0 0 18 9 1 0 0 0 0 19 10 1 0 0 0 0 20 7 1 0 0 0 0 21 20 1 0 0 0 0 14 13 1 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683487 > ALDRICH > 531928 > - > - > - > - > 16320269 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 -2.8532 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 1.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 -1.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1412 0.8225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8532 0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 -0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4966 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 8 11 2 0 0 0 8 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 9 16 1 0 0 0 16 15 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 14 19 1 0 0 0 19 20 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 17 M SMT 1 OCH3 M SBV 1 17 -6.9666 7.6302 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 19 20 M SBL 2 1 19 M SMT 2 OCH3 M SBV 2 19 -7.3233 7.0132 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042842 > ALDRICH > 80050 > - > - > - > - > 16320269 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 6.7977 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7977 -2.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -3.5542 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 -3.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6534 -3.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -3.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7246 -3.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 -3.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 -3.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3167 -3.5536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8345 -3.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 14 15 1 0 0 0 0 G 13 1 BrCH2(CH2)8CH^2 G 14 1 OCH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 11 3 4 5 6 7 8 9 10 11 12 13 M SBL 1 1 1 M SMT 1 BrCH2(CH2)8CH^2 M SBV 1 1 0.5200 0.3000 M SAL 2 2 14 15 M SBL 2 1 13 M SMT 2 OCH3 M SBV 2 13 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00045047 > ALDRICH > 447463 > - > - > - > - > 16320269 $$$$ 26 26 0 0 0 0 0 0 0 0 1 V2000 -1.3172 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 0.6187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2786 1.4156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3172 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6027 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3797 1.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7922 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3797 -0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 -0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -0.9799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 -0.5674 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 2 8 2 0 0 0 9 6 1 0 0 0 10 9 1 0 0 0 7 11 1 0 0 0 1 12 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 13 1 0 0 0 12 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 12 1 0 0 0 25 26 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012624 > ALDRICH > B704 > - > - > - > - > 16320269 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7912 0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 -0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 0.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1342 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8487 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 1.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 -1.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 -1.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8487 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1342 -0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 4 8 2 0 3 9 1 0 3 10 1 0 11 1 1 0 12 11 2 0 13 12 1 0 12 14 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001304 > ALDRICH > 128198 > - > - > - > - > 16320269 $$$$ 44 43 0 0 0 0 0 0 0 0 1 V2000 4.9939 -3.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5135 -3.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0332 -3.1604 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0332 -2.5604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5135 -2.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5528 -3.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0724 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0724 -2.5604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 -3.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 -4.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5909 -3.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0731 -3.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5553 -3.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0375 -3.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5197 -3.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0018 -3.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 -3.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9662 -3.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 -3.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 -3.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 -3.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 -3.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 -3.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8594 -3.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 -3.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 -3.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -3.4633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3285 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 -2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2891 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7736 -2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7342 -2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7052 -2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 -2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 -2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 -2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4373 -2.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 -3.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 1 1 0 0 0 0 44 9 1 0 0 0 0 9 10 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 G 11 7 CH2(CH2)15CH3 G 44 9 CH3(CH2)15CH^2 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 15 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 M SAL 1 2 26 27 M SBL 1 1 15 M SMT 1 CH2(CH2)15CH3 M SBV 1 15 -0.5100 0.3100 M SAL 2 15 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 M SAL 2 2 43 44 M SBL 2 1 17 M SMT 2 CH3(CH2)15CH^2 M SBV 2 17 0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066515 > ALDRICH > 43697 > - > - > - > - > 16320269 $$$$ 30 29 0 0 0 0 0 0 0 0 1 V2000 10.8831 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5842 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1819 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8831 3.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7205 0.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4889 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7467 4.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8489 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7877 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8489 -3.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6513 0.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2511 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6535 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2511 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8489 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7205 -0.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8489 3.3037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5841 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8830 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1819 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8830 -3.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4889 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7467 -4.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7877 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6513 -0.6977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009497 > ALDRICH > 84822 > - > - > - > - > 16320269 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.9835 -0.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 0.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 -1.3222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 -1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 -2.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 0.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 -1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 -2.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00003072 > ALDRICH > 142719 > FLUKA > 12470 > - > - > 16320269 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 -0.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7323 -1.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 6 10 2 0 0 0 4 11 2 0 0 0 5 12 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 16 14 1 0 0 0 13 15 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239423 > ALDRICH > 448486 > FLUKA > 15062 > - > - > 16320269 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 2.1002 -0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 -0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9093 -1.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6238 -0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 0.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9093 -1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.5506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7758 1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 1.9617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 1 3 1 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 4 7 2 0 0 0 5 8 1 0 0 0 1 16 1 0 0 0 4 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 9 10 11 12 13 14 15 16 M SBL 1 2 7 8 M SMT 1 OCH2(CH2)5CH^2 M SBV 1 7 -7.6922 7.5219 M SBV 1 8 -7.3811 7.1108 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00053728 > ALDRICH > 408948 > - > - > - > - > 16320269 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 2.8502 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 -3.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 -2.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 -2.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9135 -2.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1587 -2.1485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4331 -2.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9527 -2.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4723 -2.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9919 -2.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4331 -1.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2994 -3.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 -3.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 15 1 4 0 0 0 10 8 1 4 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 10 14 2 0 0 0 0 1 2 2 0 0 0 0 15 16 3 0 0 0 0 G 15 8 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 9 M SMT 1 CN M SBV 1 9 -0.3800 0.6100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00182513 > ALDRICH > 398756 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.4972 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 1.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4966 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 0.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 8 11 2 0 0 0 8 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 16 2 0 0 0 9 17 1 0 0 0 17 15 1 0 0 0 15 18 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008646 > ALDRICH > 269379 > FLUKA > 80090 > - > - > 16320269 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.9724 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6827 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6028 0.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 3.6343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6028 -3.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5229 -0.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7957 1.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 -2.9648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5229 -2.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5229 1.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00037533 > ALDRICH > 375322 > FLUKA > 75942 > - > - > 16320269 $$$$ 42 41 0 0 0 0 0 0 0 0 1 V2000 -0.7185 0.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 0.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 0.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 0.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 0.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 -0.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7185 1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.7210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -1.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 0.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2383 -2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5263 -3.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 -2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1023 -3.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 -2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -3.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9663 -2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -3.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 -2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 -3.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 2.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2475 2.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5355 2.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 2.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8884 2.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6004 2.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 2.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 2.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7364 2.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4484 2.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2383 2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5263 3.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8143 2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 3.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6783 3.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9663 2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 3.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 2.6707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1696 3.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 4 7 1 0 0 0 1 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 6 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 9 32 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 1 42 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 10 13 14 15 16 17 18 19 20 21 22 M SBL 1 1 12 M SMT 1 CH2(CH2)8CH3 M SBV 1 12 -3.3177 -0.9777 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 10 23 24 25 26 27 28 29 30 31 32 M SBL 2 1 22 M SMT 2 CH3(CH2)8CH^2 M SBV 2 22 -2.2497 5.8049 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 10 33 34 35 36 37 38 39 40 41 42 M SBL 3 1 32 M SMT 3 CH3(CH2)8CH^2 M SBV 3 32 -5.0995 4.7747 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042869 > FLUKA > 93495 > - > - > - > - > 16320269 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 6.2393 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5322 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8251 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3528 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6801 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8251 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5349 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3979 1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7698 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0626 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3635 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6564 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9492 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2421 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5349 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3979 0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009579 > ALDRICH > 268011 > FLUKA > 75101 > - > - > 16320269 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 6.2393 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5322 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8251 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3528 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6801 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8251 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5349 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3979 1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7698 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0626 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3635 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6564 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9492 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2421 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5349 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3979 0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009579 > ALDRICH > 317675 > FLUKA > 75101 > - > - > 16320269 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.1397 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 8 11 2 0 0 0 8 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 9 16 1 0 0 0 16 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009111 > ALDRICH > 80080 > - > - > - > - > 16320269 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.1397 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 8 11 2 0 0 0 8 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 9 16 1 0 0 0 16 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009111 > ALDRICH > 524972 > - > - > - > - > 16320269 $$$$ 30 30 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 1 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 13 23 1 0 0 0 21 24 1 0 0 0 19 25 1 0 0 0 11 26 1 0 0 0 7 27 2 0 0 0 15 28 2 0 0 0 13 29 1 0 0 0 21 30 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026335 > FLUKA > 80072 > - > - > - > - > 16320269 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -3.6276 -0.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 -0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 -0.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7697 -0.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 -0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -0.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 -0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -0.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 -0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6276 -0.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 0.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 0.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 0.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 -0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 4 12 2 0 0 0 8 13 2 0 0 0 6 14 2 0 0 0 2 15 1 0 0 0 2 16 1 0 0 0 10 17 1 0 0 0 10 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010184 > ALDRICH > 270814 > FLUKA > 00635 > - > - > 16320269 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 0.1063 0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 0.2385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 0.5365 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9276 0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 0.5354 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.4418 -0.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 0.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 0.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 0.5365 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2095 0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7237 0.5365 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7237 -0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7237 1.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4116 1.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 1.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 5 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03791105 > ALDRICH > 82356 > - > - > - > - > 16320269 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 6.1604 -2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6371 -2.9749 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1676 -2.0813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1212 -2.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1285 -2.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 -1.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0893 -2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 -2.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -2.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6611 -3.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1415 -3.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1415 -4.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6611 -4.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 -4.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 -3.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6763 -2.9876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6690 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 16 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 1 2 1 0 0 0 0 16 17 1 0 0 0 0 G 16 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 2 M SMT 1 OCH3 M SBV 1 2 -0.5200 0.3100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00025869 > ALDRICH > 386359 > - > - > - > - > 16320269 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -3.5724 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 2 0 9 12 2 0 3 13 2 0 2 14 1 0 10 15 1 0 5 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014930 > ALDRICH > 408999 > - > - > - > - > 16320269 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 0.7687 -3.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 -3.8771 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8080 -3.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -3.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 -3.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3668 -3.8771 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8864 -3.5771 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4060 -3.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9257 -3.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4453 -3.8771 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9649 -3.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4453 -4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9257 -2.9771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6364 -3.1510 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0569 -2.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 -2.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 -4.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 -4.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -2.9771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 -4.5513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 10 12 1 0 0 0 0 9 13 2 0 0 0 0 7 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 3 19 2 0 0 0 0 2 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059267 > ALDRICH > 525170 > - > - > - > - > 16320269 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 3.2040 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6304 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2064 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4895 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9184 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 14 1 1 0 0 0 1 2 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008966 > ALDRICH > 234591 > FLUKA > 61700 > SIGMA > L7272 > 16320269 $$$$ 25 25 0 0 0 0 0 0 0 0 1 V2000 -3.5724 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -2.0031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 2 0 0 0 3 12 2 0 0 0 9 13 2 0 0 0 6 14 1 0 0 0 6 15 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 18 20 2 0 0 0 19 21 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 19 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321318 > ALDRICH > 475661 > - > - > - > - > 16320269 $$$$ 38 37 0 0 0 0 0 0 0 0 1 V2000 -3.2149 0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 0.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5004 1.7728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 -1.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 -1.9689 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 -0.8164 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8583 -0.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 0.1011 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 -0.0884 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 -1.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 -1.9595 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 -1.6553 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 0.2989 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6522 0.6037 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 -0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3324 -1.4885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7945 -1.1809 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 0.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 0.8990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 0.5192 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8518 -0.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 -1.0641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5844 -0.6843 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3085 1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 1.9689 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5223 1.4231 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 0.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1394 0.7227 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5249 1.6691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 0.1544 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1302 -0.7618 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0464 -0.0460 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 2 3 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 1 6 2 0 0 0 2 7 2 0 0 0 5 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 35 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 35 38 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 M SAL 1 15 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 M SAL 1 1 38 M SBL 1 1 7 M SMT 1 CF2(CF2)8CF3 M SBV 1 7 -4.3896 4.4590 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00236108 > ALDRICH > 474355 > - > - > - > - > 16320269 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -1.8649 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 1.1813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0084 1.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7228 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 2.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 0.3563 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 -2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0108 -2.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 -2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5869 -2.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 -2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 -2.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4509 -2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2611 -2.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 -2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6851 -2.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 -2.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1091 -2.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 2 6 2 0 0 0 1 7 1 0 0 0 1 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 12 8 9 10 11 12 13 14 15 16 17 18 19 M SBL 1 1 7 M SMT 1 CH2(CH2)9CH2CH3 M SBV 1 7 -0.3166 0.6592 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026594 > ALDRICH > E14500 > - > - > - > - > 16320269 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 -0.0583 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4917 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 -1.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 -1.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -0.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5375 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 1.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 1.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 2 2 0 0 0 0 11 3 1 0 0 0 0 12 4 2 0 0 0 0 13 5 1 0 0 0 0 14 9 1 0 0 0 0 15 11 2 0 0 0 0 16 15 1 0 0 0 0 17 12 1 0 0 0 0 18 10 1 0 0 0 0 4 5 1 0 0 0 0 18 17 2 0 0 0 0 13 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192298 > ALDRICH > 400041 > - > - > - > - > 16320269 $$$$ 28 28 0 0 0 0 0 0 0 0 1 V2000 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 4 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 7 23 2 0 0 0 15 24 2 0 0 0 10 25 1 0 0 0 25 26 1 0 0 0 18 27 1 0 0 0 27 28 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009493 > ALDRICH > 525154 > FLUKA > 80032 > - > - > 16320269 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 -4.2868 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 3 5 2 0 0 0 6 4 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 13 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00080455 > ALDRICH > 408956 > - > - > - > - > 16320269 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 -1.9049 0.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6849 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6849 0.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 0.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4549 0.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8649 0.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4549 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6549 -0.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 0.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 0.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 0.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -0.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 0.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01321317 > ALDRICH > 475653 > - > - > - > - > 16320269 $$$$ 27 27 0 0 0 0 0 0 0 0 1 V2000 -0.7167 -0.6083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7125 -0.6083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.6292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5125 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 2.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 -0.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9417 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 -1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3667 -2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 1 4 1 1 0 0 0 3 5 1 1 0 0 0 2 6 1 1 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 1 1 0 0 0 0 10 6 2 0 0 0 0 11 4 2 0 0 0 0 12 5 2 0 0 0 0 13 6 1 0 0 0 0 14 4 1 0 0 0 0 15 5 1 0 0 0 0 3 16 1 6 0 0 0 1 17 1 6 0 0 0 2 18 1 6 0 0 0 19 14 1 0 0 0 0 20 13 1 0 0 0 0 21 15 1 0 0 0 0 22 18 1 0 0 0 0 23 17 1 0 0 0 0 24 16 1 0 0 0 0 25 23 1 0 0 0 0 26 22 1 0 0 0 0 27 24 1 0 0 0 0 3 8 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274620 > ALDRICH > 436461 > - > - > - > - > 16320269 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.4969 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043823 > ALDRICH > 540188 > - > - > - > - > 16320269 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.9119 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -1.2368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 5 1 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 3 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00590678 > ALDRICH > 467545 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.4972 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0683 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 1.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -1.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 -0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4966 -0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0677 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 0.8225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 8 11 2 0 0 0 8 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 9 17 1 0 0 0 17 15 1 0 0 0 15 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009371 > ALDRICH > 290602 > FLUKA > 80156 > - > - > 16320269 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 -9.9447 0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9447 0.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6248 -0.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0748 -0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0548 -0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1247 -0.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 -0.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2448 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8647 -0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 -0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 -0.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6548 -0.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6448 1.1098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7448 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3249 -0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7648 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 -0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5748 -0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0748 -0.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008630 > ALDRICH > 398802 > - > - > - > - > 16320269 $$$$ 28 28 0 0 0 0 0 0 0 0 1 V2000 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 4 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 7 23 2 0 0 0 15 24 2 0 0 0 10 25 1 0 0 0 25 26 1 0 0 0 18 27 1 0 0 0 27 28 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009493 > ALDRICH > D201154 > FLUKA > 80032 > - > - > 16320269 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 0.3410 0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 0.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 1.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 -0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 1.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 -0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 -0.2207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 -1.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -1.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 4 3 2 0 1 5 2 0 2 6 1 0 2 7 2 0 8 9 2 0 5 9 1 0 3 10 1 0 6 11 1 0 4 12 1 0 8 13 1 0 11 14 1 0 11 15 2 0 12 16 2 0 13 17 2 0 14 18 2 0 15 19 1 0 19 20 2 0 4 8 1 0 16 17 1 0 18 20 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014310 > ALDRICH > 387436 > - > - > - > - > 16320269 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.3189 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 10 8 1 0 0 0 8 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 2 5 1 0 0 0 5 9 2 0 0 0 9 6 1 0 0 0 6 7 2 0 0 0 7 3 1 0 0 0 6 11 1 0 0 0 11 12 2 0 0 0 7 14 1 0 0 0 13 14 1 0 0 0 11 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 CH3^O M SBV 1 14 -7.5219 4.5031 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 15 16 M SBL 2 1 16 M SMT 2 OCH3 M SBV 2 16 -7.5219 3.6810 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00666466 > ALDRICH > 529125 > - > - > - > - > 16320269 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 4.4790 0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 0.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5182 0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0378 0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 -0.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 0.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7433 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 1.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1852 0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 0.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8504 0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 0.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4406 0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9572 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 1 5 2 0 0 0 0 6 11 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 6 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 1 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009204 > ALDRICH > 137537 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -0.7182 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 2.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -2.0596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 4 1 0 0 0 2 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 13 7 1 0 0 0 14 13 1 0 0 0 15 8 1 0 0 0 16 15 1 0 0 0 13 17 2 0 0 0 15 18 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008700 > ALDRICH > 132039 > - > - > - > - > 16320269 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -4.8575 -0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5561 0.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7605 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8575 -2.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 -0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0562 -0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 -0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 -0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2605 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5561 -0.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 0.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 -0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 2.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0562 0.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008631 > ALDRICH > 246816 > - > - > - > - > 16320269 $$$$ 39 38 0 0 0 0 0 0 0 0 1 V2000 5.5400 -3.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0097 -2.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 -2.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 -2.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8545 -2.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 -1.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2909 -1.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9161 -3.4752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 -1.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -2.5344 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 -1.8675 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -0.6722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 0.1375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -0.5294 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 -0.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 -1.7006 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -1.1364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 0.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 0.9037 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4556 0.3395 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -0.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 -0.9247 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -0.3605 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 1.1818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 2.0040 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 1.2296 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 0.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5969 0.2086 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 0.6706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3671 1.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6029 2.7094 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 2.2474 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4196 1.7362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2300 0.9362 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2072 1.5004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7852 2.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0732 3.1516 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1541 3.4752 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5400 2.4149 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 2 7 2 0 0 0 3 8 2 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 33 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 33 36 1 0 0 0 36 37 1 0 0 0 36 38 1 0 0 0 36 39 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00236095 > ALDRICH > 474231 > - > - > - > - > 16320269 $$$$ 24 23 0 0 0 0 0 0 0 0 1 V2000 -3.5612 4.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 5.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 6.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 5.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 4.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 4.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 4.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 3.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 2.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 2.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -1.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -2.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 -3.2885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 -3.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 -4.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 -4.9328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 -5.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 -6.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 1 4 2 0 1 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 M SAL 1 4 21 22 23 24 M SBL 1 1 5 M SMT 1 OCH2(CH2)16CH3 M SBV 1 5 -0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026683 > ALDRICH > 411442 > - > - > - > - > 16320269 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 6.2491 -4.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2491 -3.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 -4.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 -3.4479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -4.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6567 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 -4.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6923 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 -4.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -4.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7636 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2814 -4.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7992 -4.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 -4.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2083 -4.3472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6747 -4.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -4.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2886 -4.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 15 1 1 0 0 0 0 1 2 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 5 3 1 0 0 0 0 3 16 1 0 0 0 0 16 17 1 0 0 0 0 3 4 2 0 0 0 0 18 19 1 0 0 0 0 G 16 3 OH3C G 18 1 OCH3 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 11 5 6 7 8 9 10 11 12 13 14 15 M SBL 1 2 2 14 M SMT 1 CH2(CH2)9CH^2 M SBV 1 2 -2.0700 0.3000 M SBV 1 14 -0.4300 0.3000 M SAL 2 2 16 17 M SBL 2 1 15 M SMT 2 OH3C M SBV 2 15 0.5000 0.3000 M SAL 3 2 18 19 M SBL 3 1 1 M SMT 3 OCH3 M SBV 3 1 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008464 > ALDRICH > 171905 > - > - > - > - > 16320269 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 3.5115 0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8113 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2058 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7175 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8113 -2.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0173 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7175 2.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 0.4895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8113 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7174 0.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8113 -2.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0173 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7174 2.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014931 > ALDRICH > 409006 > - > - > - > - > 16320269 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.3572 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 2 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 10 12 2 0 0 0 13 7 1 0 0 0 14 13 1 0 0 0 13 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008704 > ALDRICH > 305782 > - > - > - > - > 16320269 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.3249 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9304 0.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9304 -3.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8416 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 -2.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8416 -2.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8416 -0.3653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 3.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026441 > ALDRICH > 437751 > - > - > - > - > 16320269 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 0.7077 1.8955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0052 2.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 0.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0052 4.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 -0.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6346 -0.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0445 -1.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6346 -1.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 -2.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 -2.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 -2.7101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 -1.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 -4.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 -1.9574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5270 -2.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 0.0758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008702 > ALDRICH > 117382 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -0.8937 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -1.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 1.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2497 1.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8912 -1.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3202 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -1.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 -1.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 1 1 0 0 0 3 9 1 0 0 0 8 10 2 0 0 0 7 11 2 0 0 0 9 12 2 0 0 0 7 13 1 0 0 0 13 14 1 0 0 0 9 15 1 0 0 0 15 16 1 0 0 0 8 17 1 0 0 0 17 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -5.7075 4.3567 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 15 16 M SBL 2 1 15 M SMT 2 OCH3 M SBV 2 15 -5.7075 4.3567 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 17 18 M SBL 3 1 17 M SMT 3 ^OCH3 M SBV 3 17 -6.7779 4.5622 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008434 > ALDRICH > 115983 > - > - > - > - > 16320269 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 5.7556 -3.0464 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2734 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 -3.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3090 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8268 -3.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7200 -3.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6844 -3.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -2.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4566 -3.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0546 -3.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 -3.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5566 -4.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 -4.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6546 -3.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9546 -4.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5546 -4.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 2 6 2 0 0 0 0 1 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 8 7 1 0 0 0 0 7 11 2 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 14 12 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 13 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026842 > ALDRICH > 514446 > - > - > - > - > 16320269 $$$$ 24 23 0 0 0 0 0 0 0 0 1 V2000 -3.5724 -1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 -0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 0.8115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 -0.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 2.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 2 0 0 0 2 12 1 0 0 0 10 13 1 0 0 0 3 14 2 0 0 0 9 15 2 0 0 0 6 16 1 0 0 0 6 17 1 0 0 0 16 18 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 21 20 2 0 0 0 20 22 1 0 0 0 19 23 2 0 0 0 17 24 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008588 > ALDRICH > 246840 > - > - > - > - > 16320269 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 6.5193 -3.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -3.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5213 -2.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9987 -3.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4801 -3.2512 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9595 -3.5495 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4409 -3.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4429 -2.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9635 -2.3495 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4821 -2.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9655 -1.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9575 -4.1495 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4761 -4.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4369 -4.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 5 10 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 6 12 1 0 0 0 0 4 5 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00062975 > ALDRICH > 422770 > - > - > - > - > 16320269 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.3010 -0.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1098 0.4485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 0.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 -0.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 -0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 -0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -0.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -0.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 -0.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 0.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5402 0.4445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 -0.2748 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8865 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8875 0.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -0.2611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 1 6 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 7 12 2 0 0 0 1 7 1 0 0 0 10 13 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 4 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00984614 > ALDRICH > 514594 > - > - > - > - > 16320269 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 4.7758 -3.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 -3.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2954 -4.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8150 -3.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8150 -3.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2954 -3.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3346 -3.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8543 -3.3515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 -4.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7366 -3.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 -4.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 -3.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3346 -2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3739 -3.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 -3.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4131 -3.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4131 -2.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 -2.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3739 -2.4515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9309 -2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3330 -2.1526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 17 20 1 0 0 0 0 1 2 2 0 0 0 0 20 21 3 0 0 0 0 G 20 17 CN M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 20 M SMT 1 CN M SBV 1 20 -0.5100 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001816 > ALDRICH > 180327 > - > - > - > - > 16320269 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.8949 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 0.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 -1.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 -1.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 8 1 0 0 0 8 1 2 0 0 0 6 5 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 2 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 9 10 M SBL 1 1 9 M SMT 1 OCH3 M SBV 1 9 -4.6345 3.5199 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 4 11 12 13 14 M SBL 2 1 11 M SMT 2 ^t-Bu M SBV 2 11 -5.7050 3.3144 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008835 > ALDRICH > 167533 > - > - > - > - > 16320269 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 0.4125 0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8414 0.0972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 0.0972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 0.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 5 7 1 0 0 0 2 8 2 0 0 0 1 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 1 2 0 0 0 14 9 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 17 19 1 0 0 0 14 20 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026480 > FLUKA > 80130 > - > - > - > - > 16320269 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -4.6363 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9229 -0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 -0.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 -0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7828 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 -0.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3561 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 -0.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4973 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 -0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 -0.4691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3496 -0.0537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2106 0.7657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -0.0537 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2264 0.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3496 0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0486 -0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 1 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 G 16 13 t-Bu M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 16 17 18 19 M SBL 1 1 12 M SMT 1 t-Bu M SBV 1 12 -0.7100 -0.4100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03791106 > ALDRICH > 83062 > - > - > - > - > 16320269 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 8.6494 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3638 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3638 0.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9349 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2204 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5060 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7915 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6481 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8231 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6348 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3468 -1.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 11 2 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 2 20 1 0 0 0 0 2 1 1 0 0 0 0 20 21 1 0 0 0 0 G 20 2 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 18 M SMT 1 OCH3 M SBV 1 18 -1.2700 0.4700 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009578 > ALDRICH > 311111 > FLUKA > 75163 > SIGMA > O4754 > 16320269 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 8.6494 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3638 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3638 0.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9349 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2204 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5060 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7915 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6481 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8231 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6797 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 -0.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6348 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3468 -1.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 10 11 2 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 2 20 1 0 0 0 0 2 1 1 0 0 0 0 20 21 1 0 0 0 0 G 20 2 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 18 M SMT 1 OCH3 M SBV 1 18 -1.2700 0.4700 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009578 > ALDRICH > 268038 > FLUKA > 75163 > SIGMA > O4754 > 16320269 $$$$ 26 25 0 0 0 0 0 0 0 0 1 V2000 4.4518 -2.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4518 -1.7972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8103 -2.8248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5223 -3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4759 2.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7639 3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0519 2.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3399 3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 2.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 2.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 2.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 2.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 2.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 2.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7639 2.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4759 3.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 1 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 3 4 M SBL 1 1 2 M SMT 1 OCH3 M SBV 1 2 -1.4901 0.5009 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 15 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 M SAL 2 7 20 21 22 23 24 25 26 M SBL 2 1 4 M SMT 2 CH3(CH2)20CH^2 M SBV 2 4 1.1755 6.5617 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009349 > FLUKA > 91480 > - > - > - > - > 16320269 $$$$ 40 39 0 0 0 0 0 0 0 0 1 V2000 9.3660 -5.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0793 -5.6805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7929 -5.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5062 -5.6805 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.2195 -5.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9328 -5.6805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3660 -4.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5062 -6.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2195 -6.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9328 -6.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2195 -7.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5074 -8.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7954 -7.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0833 -8.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3712 -7.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -8.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9471 -7.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2350 -8.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5230 -7.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8109 -8.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0988 -7.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 -8.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 -7.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 -8.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2506 -7.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 -5.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 -5.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 -5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -5.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2441 -5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 -5.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 -5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3803 -5.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 -5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8044 -5.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5165 -5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 -5.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9407 -5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6527 -5.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 7 2 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 9 11 1 0 0 0 0 1 40 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 G 11 9 (CH2)14CH3 G 40 1 (CH2)14CH3 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 15 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 M SBL 1 1 19 M SDI 1 4 12.0100 -7.4600 12.4200 -7.4600 M SMT 1 (CH2)14CH3 M SBV 1 19 0.0000 0.8300 M SAL 2 15 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 M SBL 2 1 20 M SDI 2 4 8.7800 -5.3600 8.9900 -5.7200 M SMT 2 (CH2)14CH3 M SBV 2 20 0.7100 0.4000 M SDS EXP 2 1 2 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042874 > FLUKA > 42554 > - > - > - > - > 16320269 $$$$ 45 44 0 0 0 0 0 0 0 0 1 V2000 0.4372 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 0.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0096 0.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7241 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7241 1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3971 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6851 -2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9732 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 -2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 -2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7012 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 -2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2097 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7857 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6497 2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1982 2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3971 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6851 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9732 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5492 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 1 7 2 0 0 0 4 8 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 6 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 9 34 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 1 45 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 13 14 15 16 17 18 19 20 21 22 23 M SBL 1 1 12 M SMT 1 CH2(CH2)9CH3 M SBV 1 12 -1.2485 0.5775 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 11 24 25 26 27 28 29 30 31 32 33 34 M SBL 2 1 23 M SMT 2 CH3(CH2)9CH^2 M SBV 2 23 -2.8560 7.2605 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 11 35 36 37 38 39 40 41 42 43 44 45 M SBL 3 1 34 M SMT 3 CH3(CH2)9CH^2 M SBV 3 34 -4.6360 3.7650 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026559 > FLUKA > 92109 > - > - > - > - > 16320269 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 7.0383 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5580 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0776 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5954 -3.7552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0776 -2.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5187 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9991 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9599 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4403 -3.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9207 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 -3.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 -3.4573 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8832 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 -2.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 -2.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 -3.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 -3.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1132 -3.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6310 -3.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 13 1 0 0 0 0 4 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD11045402 > ALDRICH > 694444 > - > - > - > - > 16320269 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 2.4624 0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4624 0.9095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 0.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7785 0.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4175 -0.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6834 0.2715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 -0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 -0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0401 -0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 -0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1701 -0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -0.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0541 -0.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 9 1 0 10 11 1 0 1 10 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 1 21 1 0 3 12 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 5 6 7 8 9 M SBL 1 1 7 M SMT 1 CH3(CH2)3CH^2 M SBV 1 7 0.4284 0.7050 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 10 11 M SBL 2 1 9 M SMT 2 OCH3 M SBV 2 9 -0.2210 0.1276 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 10 12 13 14 15 16 17 18 19 20 21 M SBL 3 2 19 20 M SMT 3 CH2(CH2)8CH^2 M SBV 3 19 1.4083 1.0534 M SBV 3 20 2.4473 1.4147 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00133182 > FLUKA > 02817 > - > - > - > - > 16320269 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 3.0372 -6.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -5.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 -6.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 -6.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -4.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 -5.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 -5.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 -3.8156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0372 -7.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 -6.6662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 -6.7065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7391 -3.8586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7250 -4.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4375 -3.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 10 1 0 0 0 0 3 11 1 0 0 0 0 2 7 1 0 0 0 0 5 12 1 0 0 0 0 2 6 2 0 0 0 0 12 13 1 0 0 0 0 1 3 1 0 0 0 0 13 14 1 0 0 0 0 1 4 2 0 0 0 0 14 15 1 0 0 0 0 2 5 1 0 0 0 0 15 16 1 0 0 0 0 4 6 1 0 0 0 0 16 17 1 0 0 0 0 3 7 2 0 0 0 0 17 18 1 0 0 0 0 5 8 2 0 0 0 0 18 19 1 0 0 0 0 1 9 1 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002197 > ALDRICH > 289620 > - > - > - > - > 16320269 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.3549 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 -0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 -3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2439 -0.9439 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00000204 > RIEDEL > 65382 > - > - > - > - > 16320269 $$$$ 39 38 0 0 0 0 0 0 0 0 1 V2000 -0.4556 2.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 2.8003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 2.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 1.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3665 0.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 1.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4834 0.6643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 -0.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 0.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8667 -0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 -0.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 -2.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2360 -2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 -2.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -2.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6761 -2.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 -2.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 -2.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 -2.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 -2.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 -2.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2360 -2.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9480 -2.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8312 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1192 1.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4072 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6952 1.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 1.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5593 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 1.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 1 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 8 7 1 0 8 9 2 0 6 10 1 0 10 11 1 0 11 12 2 0 8 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 20 21 1 0 11 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 29 30 1 0 2 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 9 13 14 15 16 17 18 19 20 21 M SBL 1 1 12 M SMT 1 CH2(CH2)7CH3 M SBV 1 12 -1.5960 2.5240 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 9 22 23 24 25 26 27 28 29 30 M SBL 2 1 21 M SMT 2 CH2(CH2)7CH3 M SBV 2 21 -4.4460 3.4892 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 9 31 32 33 34 35 36 37 38 39 M SBL 3 1 30 M SMT 3 CH2(CH2)7CH3 M SBV 3 30 0.6373 4.5572 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036239 > FLUKA > 91022 > - > - > - > - > 16320269 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 5.5933 -4.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 -4.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 -4.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 -5.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1895 -4.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 -5.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1895 -6.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 -6.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 -7.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9971 -4.4407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 -6.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1895 -6.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7420 -4.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4439 -4.4407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8919 -7.9940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6040 -8.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 9 11 2 0 0 0 0 3 10 1 0 0 0 0 8 11 1 0 0 0 0 7 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 15 16 1 0 0 0 0 G 15 9 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -0.0100 0.7100 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00449636 > ALDRICH > 10892 > - > - > - > - > 16320269 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.5006 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 8 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 9 15 2 0 0 0 11 16 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009156 > ALDRICH > E13202 > - > - > - > - > 16320269 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.5019 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 10 14 2 0 0 0 2 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03424815 > ALDRICH > 559067 > - > - > - > - > 16320269 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 0.0248 -0.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 -0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8049 -0.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9249 -0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 -1.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 -1.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2949 -0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2949 -0.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9548 -0.8918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3798 -0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 1.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021858 > SIGMA > M3375 > - > - > - > - > 16320269 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -1.3181 2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.7584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 4.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 1.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 0.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 2.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 1.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8366 -0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 1.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 2.7344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1716 0.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 1.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 4.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 3.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -4.9277 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038726 > SIGMA > B6257 > - > - > - > - > 16320269 $$$$ 41 46 0 0 0 0 0 0 0 0 1 V2000 -0.2627 -0.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0223 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 0.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0223 2.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 2.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 -0.1231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7434 -1.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 -1.0639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 0.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0223 2.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 -1.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8949 1.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0996 -0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 1.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 2.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 -1.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 -1.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 -0.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 2.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 -2.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2333 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 -1.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9397 3.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 3.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2333 -2.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 -1.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 -2.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 -1.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 -2.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 -2.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 -1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 -3.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -1.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 -2.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 6 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 4 9 1 0 0 0 4 10 1 0 0 0 5 11 1 0 0 0 5 12 1 0 0 0 6 13 2 0 0 0 6 14 1 0 0 0 7 15 1 0 0 0 7 16 1 0 0 0 8 10 2 0 0 0 9 17 1 0 0 0 10 18 1 0 0 0 12 19 1 0 0 0 12 20 2 0 0 0 14 20 1 0 0 0 14 21 1 0 0 0 16 22 1 0 0 0 17 23 2 0 0 0 17 24 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 26 1 0 0 0 24 27 2 0 0 0 24 28 1 0 0 0 25 29 1 0 0 0 26 30 1 0 0 0 26 31 1 0 0 0 27 32 1 0 0 0 28 33 2 0 0 0 29 34 2 0 0 0 29 35 1 0 0 0 32 36 2 0 0 0 33 36 1 0 0 0 35 37 2 0 0 0 35 38 1 0 0 0 37 39 1 0 0 0 38 40 2 0 0 0 39 41 2 0 0 0 40 41 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00211027 > SIGMA > I4382 > - > - > - > - > 16320269 $$$$ 63 62 0 0 0 0 0 0 0 0 1 V2000 1.1928 -1.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 -2.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 -3.1567 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2053 -3.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -4.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -1.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 -1.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7908 -1.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3497 -1.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -4.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -4.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 -4.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -4.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7908 -4.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3104 -4.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3497 -4.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -5.3126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 -1.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 -3.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -2.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 -3.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 -2.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1816 -3.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7012 -2.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2209 -3.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7405 -2.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -2.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8693 -4.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8693 -1.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4693 -1.5987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4693 -4.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2601 -3.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7797 -2.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3797 -2.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9903 -4.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4725 -4.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9547 -4.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 -4.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 -4.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4012 -4.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 -4.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 -4.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9919 -1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4741 -2.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9563 -1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 -2.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9207 -1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4029 -2.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 -1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3673 -2.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9023 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3845 -3.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8667 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3489 -3.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8311 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3133 -3.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -3.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25 24 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 25 32 2 0 0 0 0 21 33 1 0 0 0 0 13 34 1 0 0 0 0 34 35 2 0 0 0 0 33 36 2 0 0 0 0 36 40 1 0 0 0 0 35 48 1 0 0 0 0 37 31 1 0 0 0 0 38 37 1 0 0 0 0 38 39 2 0 0 0 0 39 56 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 5 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 14 22 2 0 0 0 0 6 23 2 0 0 0 0 3 24 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 G 40 36 CH2(CH2)6CH3 G 48 35 CH2(CH2)6CH3 G 56 39 CH2(CH2)6CH3 M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 8 40 41 42 43 44 45 46 47 M SBL 1 1 13 M SMT 1 CH2(CH2)6CH3 M SBV 1 13 -0.5200 -0.3000 M SAL 2 8 48 49 50 51 52 53 54 55 M SBL 2 1 14 M SMT 2 CH2(CH2)6CH3 M SBV 2 14 -0.5300 0.3100 M SAL 3 8 56 57 58 59 60 61 62 63 M SBL 3 1 18 M SMT 3 CH2(CH2)6CH3 M SBV 3 18 -0.5300 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00137563 > FLUKA > 92859 > - > - > - > - > 16320269 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 6.3071 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3071 -2.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8249 -3.5490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3409 -3.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8551 -3.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 -3.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 -3.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 -3.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 -3.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1272 -3.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 -3.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 -3.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 -3.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1984 -3.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7163 -3.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2341 -3.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7519 -3.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2697 -3.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -3.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 19 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 G 19 1 CH3(CH2)12CH^2 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 14 6 7 8 9 10 11 12 13 14 15 16 17 18 19 M SBL 1 1 5 M SMT 1 CH3(CH2)12CH^2 M SBV 1 5 0.5200 0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042872 > ALDRICH > 76550 > - > - > - > - > 16320269 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -3.3256 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6112 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1822 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6756 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3256 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8967 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 3 13 2 0 0 0 7 14 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00080661 > ALDRICH > 424021 > - > - > - > - > 16320269 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 1.8064 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 0.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2349 0.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9396 0.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 0.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3681 0.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0920 0.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 1.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 -0.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2341 -0.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 -0.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6631 -0.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3776 -0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0920 -0.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6631 -1.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5197 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 0.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0433 0.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 0.3576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3803 0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 2 0 0 0 5 8 2 0 0 0 9 16 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 2 0 0 0 12 15 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863613 > ALDRICH > 497134 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 3.9606 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9606 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9998 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9998 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 -2.5021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 -2.8021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5587 -2.5021 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0783 -2.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 -3.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0391 -3.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5587 -3.7021 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0783 -3.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 -1.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 -4.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5587 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5587 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 4 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 7 15 2 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00053717 > ALDRICH > 80137 > - > - > - > - > 16320269 $$$$ 28 28 0 0 0 0 0 0 0 0 1 V2000 -3.6511 1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 0.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 1.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9366 1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 1.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 0.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 1.4967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 2.7257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 -0.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 0.6689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6511 -0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9391 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2271 -0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5151 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 -0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 -0.4562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 -0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 -2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -2.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0924 -2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6196 -2.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 -2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0436 -2.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7556 -2.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 -2.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 5 7 1 0 0 0 4 8 1 0 0 0 7 9 1 0 0 0 7 10 2 0 0 0 8 11 2 0 0 0 8 12 1 0 0 0 9 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 12 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 8 13 14 15 16 17 18 19 20 M SBL 1 1 13 M SMT 1 CH2(CH2)6CH3 M SBV 1 13 -4.0278 6.3486 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 8 21 22 23 24 25 26 27 28 M SBL 2 1 21 M SMT 2 CH2(CH2)6CH3 M SBV 2 21 -6.1626 5.3181 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015292 > ALDRICH > 80153 > - > - > - > - > 16320269 $$$$ 63 62 0 0 0 0 0 0 0 0 1 V2000 -7.2148 1.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5007 1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5007 2.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7852 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0708 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9274 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2129 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5489 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2634 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9779 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2148 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8023 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2148 -0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2148 -1.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5003 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7858 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0714 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3569 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7845 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9773 -0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5483 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8339 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6905 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5003 -2.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4694 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2944 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0089 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9773 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 1.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5319 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5003 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2148 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 12 2 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 14 15 2 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 17 18 2 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 1 21 1 0 0 0 22 21 1 0 0 0 23 22 1 0 0 0 23 24 1 0 0 0 25 24 1 0 0 0 26 25 1 0 0 0 27 26 1 0 0 0 28 27 1 0 0 0 29 28 1 0 0 0 30 29 1 0 0 0 31 30 1 0 0 0 32 31 1 0 0 0 33 32 1 0 0 0 22 34 1 0 0 0 35 34 1 0 0 0 36 35 1 0 0 0 37 36 1 0 0 0 38 37 1 0 0 0 39 38 1 0 0 0 40 39 1 0 0 0 41 40 1 0 0 0 42 41 1 0 0 0 43 42 1 0 0 0 25 44 2 0 0 0 33 45 2 0 0 0 46 45 1 0 0 0 47 46 1 0 0 0 47 48 2 0 0 0 49 48 1 0 0 0 50 49 1 0 0 0 50 51 2 0 0 0 52 51 1 0 0 0 53 52 1 0 0 0 35 54 2 0 0 0 43 55 2 0 0 0 56 55 1 0 0 0 57 56 1 0 0 0 57 58 2 0 0 0 59 58 1 0 0 0 60 59 1 0 0 0 60 61 2 0 0 0 62 61 1 0 0 0 63 62 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042898 > FLUKA > 92118 > - > - > - > - > 16320269 $$$$ 63 62 0 0 0 0 0 0 0 0 1 V2000 -7.1595 1.5359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4454 1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4454 2.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7300 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0155 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3010 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5866 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8108 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0647 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1595 0.7109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7470 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1595 -0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1595 -1.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4450 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7306 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0161 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3016 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9220 -0.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4931 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7786 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0641 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4450 -2.7777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0957 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5247 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0641 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 1.2310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5872 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3016 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4937 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9226 1.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7306 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4450 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1595 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7786 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2075 -1.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 12 2 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 14 15 2 0 0 0 16 15 1 0 0 0 1 17 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 19 20 1 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 23 22 1 0 0 0 24 23 1 0 0 0 25 24 1 0 0 0 26 25 1 0 0 0 27 26 1 0 0 0 28 27 1 0 0 0 29 28 1 0 0 0 18 30 1 0 0 0 31 30 1 0 0 0 32 31 1 0 0 0 33 32 1 0 0 0 34 33 1 0 0 0 35 34 1 0 0 0 36 35 1 0 0 0 37 36 1 0 0 0 38 37 1 0 0 0 39 38 1 0 0 0 21 40 2 0 0 0 29 41 2 0 0 0 42 41 1 0 0 0 43 42 1 0 0 0 43 44 2 0 0 0 45 44 1 0 0 0 31 46 2 0 0 0 39 47 2 0 0 0 48 47 1 0 0 0 49 48 1 0 0 0 49 50 2 0 0 0 51 50 1 0 0 0 52 16 1 0 0 0 53 52 1 0 0 0 54 53 1 0 0 0 55 54 1 0 0 0 56 51 1 0 0 0 57 56 1 0 0 0 58 57 1 0 0 0 59 58 1 0 0 0 60 45 1 0 0 0 61 60 1 0 0 0 62 61 1 0 0 0 63 62 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042909 > FLUKA > 92115 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -0.7095 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -1.2311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -1.2311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 3 9 2 0 0 0 3 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 1 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009166 > ALDRICH > 135542 > FLUKA > 13532 > - > - > 16320269 $$$$ 45 44 0 0 0 0 0 0 0 0 1 V2000 0.4372 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 0.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0096 0.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8447 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7241 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7241 1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3971 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6851 -2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9732 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 -2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1252 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4132 -2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7012 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 -2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 -2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2097 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7857 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0737 2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6497 2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1982 2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 2.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3971 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6851 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9732 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2612 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5492 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8372 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4132 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2772 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 1 7 2 0 0 0 4 8 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 6 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 9 34 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 1 45 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 13 14 15 16 17 18 19 20 21 22 23 M SBL 1 1 12 M SMT 1 CH2(CH2)9CH3 M SBV 1 12 -1.2485 0.5775 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 11 24 25 26 27 28 29 30 31 32 33 34 M SBL 2 1 23 M SMT 2 CH3(CH2)9CH^2 M SBV 2 23 -2.8560 7.2605 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 11 35 36 37 38 39 40 41 42 43 44 45 M SBL 3 1 34 M SMT 3 CH3(CH2)9CH^2 M SBV 3 34 -4.6360 3.7650 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026559 > FLUKA > 92110 > - > - > - > - > 16320269 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 -2.4994 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.0291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -1.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 1 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 1 2 0 0 0 2 13 2 0 0 0 5 14 1 0 0 0 7 15 1 0 0 0 7 16 2 0 0 0 15 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00038803 > ALDRICH > 369403 > - > - > - > - > 16320269 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.4982 -1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -2.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -2.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 -2.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0744 -1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 1.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.4453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.4453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 2.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 2.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 2.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004789 > ALDRICH > 234214 > FLUKA > 96370 > - > - > 16320269 $$$$ 23 22 0 0 0 0 0 0 0 0 1 V2000 3.5550 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2695 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4129 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1273 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1273 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4154 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7034 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 4 7 1 0 0 0 1 8 2 0 0 0 1 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 M SBL 1 1 8 M SMT 1 CH3(CH2)13CH^2 M SBV 1 8 -2.4286 1.4867 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042734 > FLUKA > 76185 > - > - > - > - > 16320269 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.0528 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3509 0.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 1.8378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 -0.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 1.0128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -0.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 -0.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 -1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -0.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7547 -1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 2 0 2 5 1 0 3 6 1 0 2 7 1 0 6 8 1 0 5 9 1 0 5 10 2 0 8 11 2 0 8 12 1 0 10 13 1 0 9 14 2 0 11 15 1 0 12 16 2 0 16 17 1 0 13 18 2 0 14 18 1 0 15 17 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00021856 > FLUKA > 09318 > - > - > - > - > 16320269 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 5.7372 -3.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 -3.5656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7372 -2.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7710 -3.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2852 -3.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7994 -3.2677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3118 -3.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5956 -3.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -3.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 -3.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 -3.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 -3.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 G 8 1 H2C(H2C)7H3C M STY 1 1 SUP M SLB 1 1 1 M SAL 1 9 8 9 10 11 12 13 14 15 16 M SBL 1 1 1 M SDI 1 4 5.3100 -3.1100 5.3100 -3.4000 M SMT 1 H2C(H2C)7H3C M SBV 1 1 0.6200 -0.0100 M SDS EXP 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00053823 > ALDRICH > 10969 > - > - > - > - > 16320269 $$$$ 51 50 0 0 0 0 0 0 0 0 1 V2000 0.9712 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 0.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 0.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2581 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2581 1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2871 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5751 -3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8631 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1511 -3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 -3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 -3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 -3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2568 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0317 3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3197 3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2402 3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8002 3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2871 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5751 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8631 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1511 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4392 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7272 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0152 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 1 7 2 0 0 0 4 8 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 6 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 9 38 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 1 51 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 13 13 14 15 16 17 18 19 20 21 22 23 24 25 M SBL 1 1 12 M SMT 1 CH2(CH2)11CH3 M SBV 1 12 -1.2608 -0.5548 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 13 26 27 28 29 30 31 32 33 34 35 36 37 38 M SBL 2 1 25 M SMT 2 CH3(CH2)11CH^2 M SBV 2 25 -2.8684 7.3615 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 13 39 40 41 42 43 44 45 46 47 48 49 50 51 M SBL 3 1 38 M SMT 3 CH3(CH2)11CH^2 M SBV 3 38 -5.0043 3.2494 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036229 > FLUKA > 92780 > - > - > - > - > 16320269 $$$$ 30 29 0 0 0 0 0 0 0 0 1 V2000 2.5513 -0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 -0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 -0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4037 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6944 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 -0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4132 -0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 -0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8420 -0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5563 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1725 -0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5813 -1.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8869 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6107 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6012 -0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6356 -1.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6107 1.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3156 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0344 -0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7487 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4631 -0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1775 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8919 -0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6107 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6356 -1.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 4 6 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 17 19 1 0 0 0 18 20 1 0 0 0 19 21 1 0 0 0 19 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00057783 > SIGMA > H2514 > - > - > - > - > 16320269 $$$$ 63 62 0 0 0 0 0 0 0 0 1 V2000 2.0392 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 0.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4682 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6116 0.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3260 1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8117 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0997 4.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3877 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6757 4.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9637 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 4.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5397 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 4.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1158 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5962 4.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3082 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0202 4.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7322 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 4.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 4.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0671 -4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3551 -4.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6431 -4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9311 -4.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2191 -4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5071 -4.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7952 -4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0832 -4.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3712 -4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 -4.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 -4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 -4.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5232 -4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 -4.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 -4.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 -4.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0671 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3551 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6431 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9311 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2191 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5071 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7952 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0832 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3712 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6592 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9472 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8112 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3248 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 1 7 2 0 0 0 4 8 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 6 11 1 0 0 0 11 12 2 0 0 0 9 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 11 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 1 63 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 57 58 1 0 0 0 58 59 1 0 0 0 59 60 1 0 0 0 60 61 1 0 0 0 61 62 1 0 0 0 62 63 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 M SAL 1 2 28 29 M SBL 1 1 12 M SMT 1 CH3(CH2)15CH^2 M SBV 1 12 -1.0884 8.5947 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 15 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 M SAL 2 2 45 46 M SBL 2 1 29 M SMT 2 CH2(CH2)15CH3 M SBV 2 29 0.5192 -1.7880 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 15 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 M SAL 3 2 62 63 M SBL 3 1 46 M SMT 3 CH3(CH2)15CH^2 M SBV 3 46 -3.9364 3.2494 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036230 > ALDRICH > 69498 > FLUKA > 93401 > - > - > 16320269 $$$$ 24 24 0 0 0 0 0 0 0 0 1 V2000 -5.3424 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3424 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9135 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9135 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0544 0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0544 -0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 -1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9184 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3424 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0544 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 1 9 1 0 0 0 2 10 1 0 0 0 3 11 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00002195 > ALDRICH > 48660 > - > - > - > - > 16320269 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.9572 0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 -0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6243 0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 2.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5856 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -0.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 2.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 0.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 2.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5856 -0.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -2.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009494 > ALDRICH > 290807 > FLUKA > 64072 > - > - > 16320269 $$$$ 30 32 0 0 0 0 0 0 0 0 1 V2000 -0.3597 -0.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -0.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -1.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -1.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -0.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -1.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 -2.7564 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -0.2857 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -2.7564 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -1.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -0.2857 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 1.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 2.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3597 2.7564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 2.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 1.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 1.5189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 1.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 0.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 2 2 0 0 0 3 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 3 1 0 0 0 11 14 2 0 0 0 10 15 1 0 0 0 12 16 1 0 0 0 7 17 1 0 0 0 6 18 1 0 0 0 5 19 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 20 2 0 0 0 20 1 1 0 0 0 26 21 1 0 0 0 27 26 1 0 0 0 28 27 1 0 0 0 29 28 1 0 0 0 26 30 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066387 > ALDRICH > 86778 > - > - > - > - > 16320269 $$$$ 24 23 0 0 0 0 0 0 0 0 1 V2000 1.3979 0.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 1.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 0.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0236 -0.4984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 0.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 0.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 1.7102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -0.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 -0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -1.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5364 0.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9529 0.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5488 0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2509 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9529 0.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2935 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1494 -0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0053 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 7 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 4 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 12 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 14 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00048803 > ALDRICH > 93498 > - > - > - > - > 16320269 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 -0.6039 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1118 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8263 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5408 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2552 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5408 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2552 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 4 5 2 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 1 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 18 22 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009535 > ALDRICH > 62262 > FLUKA > 62250 > - > - > 16320269 $$$$ 51 50 0 0 0 0 0 0 0 0 1 V2000 0.9712 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 0.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 0.7462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 -0.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2581 1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2581 1.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2871 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5751 -3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8631 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1511 -3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4392 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 -3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0152 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 -3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 -3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2568 -3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7437 3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0317 3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3197 3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8957 3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2402 3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 3.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8002 3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2871 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5751 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8631 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1511 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4392 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7272 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0152 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 1 7 2 0 0 0 4 8 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 6 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 9 38 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 1 51 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 42 43 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 13 13 14 15 16 17 18 19 20 21 22 23 24 25 M SBL 1 1 12 M SMT 1 CH2(CH2)11CH3 M SBV 1 12 -1.2608 -0.5548 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 13 26 27 28 29 30 31 32 33 34 35 36 37 38 M SBL 2 1 25 M SMT 2 CH3(CH2)11CH^2 M SBV 2 25 -2.8684 7.3615 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 13 39 40 41 42 43 44 45 46 47 48 49 50 51 M SBL 3 1 38 M SMT 3 CH3(CH2)11CH^2 M SBV 3 38 -5.0043 3.2494 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036229 > FLUKA > 92779 > - > - > - > - > 16320269 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.7095 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.8214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 3 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 12 14 1 0 12 15 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008915 > ALDRICH > 190381 > - > - > - > - > 16320269 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 6.2393 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5322 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8251 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3528 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6801 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8251 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5349 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3979 1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7698 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0626 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3635 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6564 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9492 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2421 0.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5349 1.6703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3979 0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009579 > ALDRICH > 75100 > FLUKA > 75101 > - > - > 16320269 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 -0.1861 2.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 1.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 2.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 3.0332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6279 -2.6222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 -3.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -3.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -3.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -3.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -3.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -3.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 -2.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6279 -3.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 2 4 1 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 14 6 7 8 9 10 11 12 13 14 15 16 17 18 19 M SBL 1 1 5 M SMT 1 OCH2(CH2)11CH3 M SBV 1 5 1.0506 3.5653 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059220 > ALDRICH > 408344 > - > - > - > - > 16320269 $$$$ 18 15 0 0 0 0 0 0 0 0 1 V2000 -5.4529 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1539 0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5559 0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 2.6199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0449 0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3439 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 0.3700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1429 -2.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 -2.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5449 -2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 -2.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 -2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -2.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -2.7799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01863605 > ALDRICH > 496936 > - > - > - > - > 16320269 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 2.2247 -0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 0.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 -1.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2951 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5831 1.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1592 1.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4472 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 1.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 1.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4008 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 1.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 1 14 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 3 4 M SBL 1 1 2 M SMT 1 OCH3 M SBV 1 2 -2.6860 1.0617 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 10 5 6 7 8 9 10 11 12 13 14 M SBL 2 1 4 M SMT 2 CH3(CH2)8CH^2 M SBV 2 4 -2.1564 3.4228 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008957 > FLUKA > 94120 > - > - > - > - > 16320269 $$$$ 22 22 0 0 0 0 0 0 0 0 1 V2000 6.2588 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 -2.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2196 -1.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2591 -1.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7783 -2.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2198 -1.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6998 -2.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 -2.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 -3.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2580 -3.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7774 -4.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7772 -4.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2574 -4.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7379 -4.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7382 -4.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2980 -1.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8175 -2.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 -1.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 -2.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2966 -4.9045 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8105 -4.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3079 -5.5044 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 9 10 1 0 0 0 0 12 20 1 0 0 0 0 8 9 1 0 0 0 0 2 8 2 0 0 0 0 16 17 1 0 0 0 0 5 16 1 0 0 0 0 18 19 1 0 0 0 0 7 18 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 G 20 12 NO2 M CHG 2 20 1 22 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 20 21 22 M SBL 1 1 12 M SMT 1 NO2 M SBV 1 12 -0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00718410 > ALDRICH > 524255 > - > - > - > - > 16320269 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 2.8492 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 -0.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9852 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9852 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2732 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 1 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 11 6 7 8 9 10 11 12 13 14 15 16 M SBL 1 1 5 M SMT 1 CH3(CH2)9CH^2 M SBV 1 5 -5.6696 3.2241 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00048421 > ALDRICH > 61725 > - > - > - > - > 16320269 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 3.0500 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 -0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2573 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -2.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4549 -0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 0.4886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -0.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9542 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 -2.2972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2573 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9542 2.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008590 > FLUKA > 03810 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 0.1694 0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 -2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 -0.1614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 3.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -3.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 -3.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 -2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 -2.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1470 1.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 -3.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1470 -3.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 -2.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009149 > ALDRICH > 13471 > - > - > - > - > 16320269 $$$$ 27 29 0 0 0 0 0 0 0 0 1 V2000 -3.5711 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8591 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8591 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -2.0618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1447 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 5 1 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 13 1 0 0 0 8 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 11 23 2 0 0 0 14 24 1 0 0 0 16 25 1 0 0 0 22 26 1 0 0 0 26 27 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00133652 > SIGMA > N2520 > - > - > - > - > 16320269 $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 8.3431 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8234 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3038 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7842 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1842 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3431 -2.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6646 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0254 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 -4.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 -4.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1432 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6628 -4.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1824 -3.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8621 -3.2016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3799 -3.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 1 6 2 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 11 12 2 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 17 18 2 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 20 21 2 0 0 0 0 14 15 2 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 1 24 1 0 0 0 0 24 25 1 0 0 0 0 G 24 1 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 24 25 M SBL 1 1 23 M SMT 1 OCH3 M SBV 1 23 -0.5100 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00673450 > FLUKA > 05832 > - > - > - > - > 16320269 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 9 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 8 2 0 0 0 0 12 10 2 0 0 0 0 13 3 1 0 0 0 0 14 2 1 0 0 0 0 15 5 1 0 0 0 0 16 4 1 0 0 0 0 17 14 2 0 0 0 0 18 13 2 0 0 0 0 19 18 1 0 0 0 0 20 17 1 0 0 0 0 5 7 2 0 0 0 0 16 19 2 0 0 0 0 20 15 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039960 > ALDRICH > 577111 > - > - > - > - > 16320269 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.7849 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 2.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -2.6791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 1.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 7 15 1 0 15 16 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 15 M SMT 1 OCH3 M SBV 1 15 -7.2832 5.8917 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08276782 > ALDRICH > 656127 > - > - > - > - > 16320269 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 7 11 2 0 0 0 3 12 1 0 0 0 2 13 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 12 1 0 0 0 17 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01076355 > ALDRICH > 526789 > - > - > - > - > 16320269 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 2.7648 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 -4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 -3.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2844 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3236 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3628 -3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 -3.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8824 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9217 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4413 -3.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4413 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9217 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9591 -2.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4769 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 8 10 2 0 0 0 0 11 9 1 0 0 0 0 12 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 1 2 1 0 0 0 0 18 19 1 0 0 0 0 G 18 15 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 18 M SMT 1 OCH3 M SBV 1 18 -0.5200 -0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00053679 > ALDRICH > 467197 > - > - > - > - > 16320269 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 4.3736 -1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 -1.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3757 -0.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 -1.5670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 -1.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8137 -1.5596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 -2.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 -1.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7745 -1.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 -2.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -2.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7353 -1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -1.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9314 -1.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 9 14 1 0 0 0 0 8 9 1 0 0 0 0 2 5 1 0 0 0 0 15 16 1 0 0 0 0 4 15 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012216 > ALDRICH > 304379 > - > - > - > - > 16320269 $$$$ 39 39 0 0 0 0 0 0 0 0 1 V2000 -1.4302 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 2.8839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 0.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5736 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5736 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -2.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -2.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -2.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6652 0.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 2 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 7 15 2 0 0 0 10 16 1 0 0 0 17 1 1 0 0 0 18 17 2 0 0 0 17 19 1 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 23 22 1 0 0 0 24 23 1 0 0 0 25 24 1 0 0 0 21 26 1 0 0 0 5 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 27 31 2 0 0 0 30 32 1 0 0 0 33 30 1 0 0 0 34 33 1 0 0 0 35 34 1 0 0 0 36 35 1 0 0 0 32 37 1 0 0 0 16 38 1 0 0 0 26 39 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00053799 > ALDRICH > 538159 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 -0.1674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -1.2904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 10 14 2 0 0 0 4 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 15 M SMT 1 CF3 M SBV 1 15 -6.6306 3.6581 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03424820 > ALDRICH > 559113 > - > - > - > - > 16320269 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 2.4925 0.3681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 -1.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 -1.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 0.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7879 -0.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0399 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 -1.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 -0.0588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -1.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 1.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 3 5 2 0 4 7 1 0 5 8 1 0 1 6 1 0 6 7 1 0 8 9 1 0 2 9 1 0 1 10 1 0 3 11 1 0 3 12 1 0 2 13 1 0 1 14 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015037 > ALDRICH > 173495 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.4994 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.8257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 9 4 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 11 12 2 0 0 0 3 13 1 0 0 0 13 14 1 0 0 0 11 15 1 0 0 0 15 16 1 0 0 0 7 17 1 0 0 0 17 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -5.1487 2.6297 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 15 16 M SBL 2 1 15 M SMT 2 OCH3 M SBV 2 15 -4.0783 3.2477 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 17 18 M SBL 3 1 17 M SMT 3 OCH3 M SBV 3 17 -4.4343 2.6297 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00274295 > ALDRICH > 454346 > - > - > - > - > 16320269 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -3.5711 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.8214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 3 9 2 0 6 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00066300 > ALDRICH > 407364 > - > - > - > - > 16320269 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -1.0764 -0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3522 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5049 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2092 0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 -0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 -0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 -0.9707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7807 0.2493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 0.3011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5049 0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 -0.2837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9334 0.9364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 0.9707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 -0.2493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -0.3011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 5 9 2 0 0 0 5 10 1 0 0 0 7 11 1 0 0 0 1 10 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 12 16 2 0 0 0 12 17 1 0 0 0 14 18 1 0 0 0 4 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00059862 > ALDRICH > 401722 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 0.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 1 1 0 0 0 8 9 2 0 0 0 7 10 2 0 0 0 11 4 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 7 15 1 0 0 0 15 16 1 0 0 0 8 17 1 0 0 0 17 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -5.5295 4.6664 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 15 16 M SBL 2 1 15 M SMT 2 OCH3 M SBV 2 15 -5.8855 4.0484 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 17 18 M SBL 3 1 17 M SMT 3 ^OCH3 M SBV 3 17 -6.9559 4.2539 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043629 > ALDRICH > 235318 > - > - > - > - > 16320269 $$$$ 26 27 0 0 0 0 0 0 0 0 1 V2000 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 1.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 2 0 0 0 1 6 1 0 0 0 4 7 2 0 0 0 4 8 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 9 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 10 15 1 0 0 0 6 9 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 18 23 2 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 19 24 1 0 0 0 8 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00133271 > ALDRICH > 494054 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -1.4277 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 3 8 1 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 8 11 2 0 0 0 8 12 1 0 0 0 13 10 1 0 0 0 14 13 1 0 0 0 15 12 1 0 0 0 16 15 1 0 0 0 17 1 1 0 0 0 18 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00239424 > ALDRICH > 447854 > - > - > - > - > 16320269 $$$$ 34 33 0 0 0 0 0 0 0 0 1 V2000 -0.2707 -1.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8284 -0.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1482 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 1.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2707 -2.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 -1.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 0.5655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9134 -0.7996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 2.5242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8851 1.2889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 1.0689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 -0.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 -0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3293 -1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6149 -1.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9004 -1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 -1.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4715 -1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3293 -2.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -2.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 -2.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1934 -2.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 -2.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 -2.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2635 -0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8395 -0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 -0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -0.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7035 -0.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 1 7 2 0 0 0 1 8 1 0 0 0 4 9 2 0 0 0 4 10 1 0 0 0 6 11 2 0 0 0 6 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 3 13 1 0 0 0 2 16 1 0 0 0 1 16 1 0 0 0 4 2 1 0 0 0 18 17 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 21 20 1 0 0 0 22 21 1 0 0 0 8 22 1 0 0 0 10 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 12 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 17 18 19 20 21 22 M SBL 1 1 21 M SMT 1 ^H2C(H2C)4CH3 M SBV 1 21 -8.5579 3.1378 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 6 23 24 25 26 27 28 M SBL 2 1 22 M SMT 2 CH2(CH2)4CH3 M SBV 2 22 -4.4055 2.1899 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 6 29 30 31 32 33 34 M SBL 3 1 28 M SMT 3 CH2(CH2)4CH3 M SBV 3 28 -4.4431 2.1672 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192534 > ALDRICH > 388963 > - > - > - > - > 16320269 $$$$ 21 21 0 0 0 0 0 0 0 0 1 V2000 3.7876 1.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 4.4169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6511 2.5694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0945 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 1.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 -2.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 5.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5148 1.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0945 -2.1580 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2463 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 4.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3865 2.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2463 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 1.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 -2.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0865 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0865 -1.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9502 -2.5776 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.9502 -5.5059 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.3865 -1.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010296 > ALDRICH > 277274 > - > - > - > - > 16320269 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.8200 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 -2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 -1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 -2.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 -1.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 0.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 -0.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 -0.7953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 5 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 G 14 12 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -0.5200 0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004045 > ALDRICH > 112712 > - > - > - > - > 16320269 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 2.4831 -0.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 -1.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 0.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7885 -1.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0759 -0.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 -0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -0.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5028 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 4 5 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00063205 > ALDRICH > 166243 > - > - > - > - > 16320269 $$$$ 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.3189 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1755 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6045 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2509 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6069 0.2077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 10 8 1 0 0 0 8 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 2 5 1 0 0 0 5 9 2 0 0 0 9 6 1 0 0 0 6 7 2 0 0 0 7 3 1 0 0 0 6 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 OCH3 M SBV 1 14 -7.5219 3.6810 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017345 > ALDRICH > 449075 > - > - > - > - > 16320269 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 0.2227 -1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 -1.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 -0.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 -0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 -0.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 0.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 -0.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 -1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 -2.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 0.8104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -1.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4438 -2.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -0.8104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 1.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 2.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2764 -1.7662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 0.3527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 4 6 1 0 6 5 1 0 6 7 1 0 7 2 1 0 4 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 1 2 0 12 11 1 0 8 13 1 0 3 5 2 0 14 12 1 0 15 14 1 0 14 16 2 0 17 13 1 0 18 17 1 0 17 19 2 0 2 20 1 1 6 21 1 6 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00167733 > ALDRICH > 432024 > - > - > - > - > 16320269 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 6.6939 -2.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1743 -3.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6546 -2.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 -2.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 -3.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 -3.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 -4.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6939 -2.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 -4.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2135 -3.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7313 -2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 -3.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 -2.8719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 -2.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 9 2 0 0 0 0 1 10 2 0 0 0 0 1 12 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 13 14 1 0 0 0 0 12 13 1 0 0 0 0 1 2 1 0 0 0 0 15 16 1 0 0 0 0 G 15 6 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 0.5200 -0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009190 > ALDRICH > 320617 > - > - > - > - > 16320269 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 -4.2868 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9988 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9988 -1.2346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 7 11 2 0 0 0 2 12 1 0 0 0 13 10 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 15 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 16 2 0 0 0 20 23 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00129765 > ALDRICH > 426563 > - > - > - > - > 16320269 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -3.2126 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 -1.2332 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 7 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 11 2 0 0 0 14 17 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00028690 > ALDRICH > 558273 > - > - > - > - > 16320269 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 -0.8207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 9 13 2 0 0 0 8 14 1 0 0 0 14 15 3 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 14 M SMT 1 CN M SBV 1 14 -6.3544 3.3215 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009137 > ALDRICH > 272736 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.8041 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4828 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 2.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2674 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 -2.0582 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 -1.2361 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 10 14 2 0 0 0 3 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 15 M SMT 1 CF3 M SBV 1 15 -7.2888 3.7139 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03424819 > ALDRICH > 559245 > - > - > - > - > 16320269 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 11 14 2 0 0 0 13 15 1 0 0 0 2 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 16 M SMT 1 ^OCH3 M SBV 1 16 -8.0546 3.7139 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00051784 > ALDRICH > 558338 > - > - > - > - > 16320269 $$$$ 34 33 0 0 0 0 0 0 0 0 1 V2000 2.0071 -4.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 -3.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9769 -4.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6913 -4.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6913 -3.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4033 -3.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4033 -2.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1153 -2.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1153 -1.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8273 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8273 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2513 1.6457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2513 2.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9633 2.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9633 3.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6753 4.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6753 4.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6753 -4.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9633 -4.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2513 -4.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5393 -4.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8273 -4.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1153 -4.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4033 -4.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6913 -4.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9793 -4.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2674 -4.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 -4.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 -4.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 -4.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -4.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 -4.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 1 3 1 0 0 0 1 34 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 M SAL 1 2 18 19 M SBL 1 1 18 M SMT 1 OCH2(CH2)14CH3 M SBV 1 18 -2.4212 -2.4234 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 15 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 M SBL 2 1 19 M SMT 2 CH3(CH2)13CH^2 M SBV 2 19 -4.1055 -2.4249 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00053739 > ALDRICH > 388335 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.1459 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -0.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.3567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5699 0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.5913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 -1.5913 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 -1.2904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 -0.1674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 10 14 2 0 0 0 2 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 15 16 17 18 M SBL 1 1 15 M SMT 1 ^CF3 M SBV 1 15 -7.3426 3.6581 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03424818 > ALDRICH > 559059 > - > - > - > - > 16320269 $$$$ 24 23 0 0 0 0 0 0 0 0 1 V2000 -12.1559 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8569 0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5579 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2589 0.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9600 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6609 0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3619 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0629 0.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 0.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0299 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3289 0.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9270 0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5579 -1.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6609 2.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 2.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7309 2.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2259 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01632678 > ALDRICH > 475807 > - > - > - > - > 16320269 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 4 1 0 0 0 10 9 1 0 0 0 10 11 1 0 0 0 7 12 2 0 0 0 6 13 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 8 1 0 0 0 17 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427019 > ALDRICH > 528609 > - > - > - > - > 16320269 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.4994 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 5 7 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 8 10 2 0 0 0 11 9 1 0 0 0 12 11 1 0 0 0 3 13 1 0 0 0 13 14 1 0 0 0 6 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 -3.6878 2.7163 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 15 16 M SBL 2 1 15 M SMT 2 OCH3 M SBV 2 15 -2.9758 3.5385 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192142 > ALDRICH > 422142 > - > - > - > - > 16320269 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 7 11 2 0 0 0 4 12 1 0 0 0 1 13 1 0 0 0 14 12 1 0 0 0 15 14 1 0 0 0 16 13 1 0 0 0 17 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03427018 > ALDRICH > 528587 > - > - > - > - > 16320269 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.2186 -0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -0.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 -0.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6322 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 0.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 1.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 0.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 0.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 -0.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 -1.0236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 1.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -1.5232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 1 5 1 0 0 0 5 6 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 2 7 1 0 0 0 6 8 1 6 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 5 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 12 15 2 0 0 0 13 16 2 0 0 0 2 17 1 1 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00081070 > ALDRICH > 392111 > - > - > - > - > 16320269 $$$$ 28 27 0 0 0 0 0 0 0 0 1 V2000 1.8469 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 -3.2573 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0469 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 -2.6573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4469 -3.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0861 -3.2573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3273 -2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8076 -3.2573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3273 -2.3594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 -2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 -4.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 -4.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 -3.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5665 -4.1552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -3.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1253 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6449 -3.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1646 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0713 -4.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 -2.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -3.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 -2.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4861 -2.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 -1.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 7 1 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 13 3 1 0 0 0 0 6 13 1 0 0 0 0 13 14 2 0 0 0 0 6 15 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 10 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 19 12 1 0 0 0 0 26 4 1 0 0 0 0 27 26 1 0 0 0 0 26 28 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00043554 > ALDRICH > 388378 > - > - > - > - > 16320269 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 -2.2951 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 0.9762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5806 -0.2585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 1.7983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 -0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 -0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 -1.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 -1.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 -1.7983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 -1.7983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 -0.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 -1.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9917 -0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 2 9 2 0 0 0 5 10 2 0 0 0 4 11 1 0 0 0 4 12 1 0 0 0 13 11 1 0 0 0 14 13 1 0 0 0 15 12 1 0 0 0 16 15 1 0 0 0 13 17 2 0 0 0 15 18 2 0 0 0 19 16 1 0 0 0 20 19 1 0 0 0 21 14 1 0 0 0 22 21 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00049378 > ALDRICH > 388351 > - > - > - > - > 16320269 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 2.6272 -3.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -3.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 -3.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -3.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 -4.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 -4.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 -4.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -3.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 -3.9602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 -3.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 -3.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1812 -2.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7024 -3.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7056 -3.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 -3.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2204 -2.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 2 7 2 0 0 0 0 1 8 2 0 0 0 0 1 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 10 15 2 0 0 0 0 13 16 1 0 0 0 0 9 10 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00025982 > ALDRICH > 369578 > - > - > - > - > 16320269 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 0.1583 0.4167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.2208 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 -0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 1.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8167 -0.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -0.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4167 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0125 -0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 2 0 0 0 0 7 3 2 0 0 0 0 8 1 1 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 13 9 1 0 0 0 0 14 11 2 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 18 15 2 0 0 0 0 19 14 1 0 0 0 0 20 18 1 0 0 0 0 20 19 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD04039934 > ALDRICH > 574899 > - > - > - > - > 16320269 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 5.5510 -3.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 -3.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5902 -3.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1099 -3.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6295 -3.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1491 -3.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1491 -2.6526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0314 -3.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0314 -2.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6681 -3.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1859 -3.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6587 -3.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 -3.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 -3.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 -3.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 -3.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9227 -3.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 -3.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 -3.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 -3.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 -3.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 -3.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 10 6 1 0 0 0 0 6 7 2 0 0 0 0 8 1 1 0 0 0 0 22 8 1 0 0 0 0 8 9 2 0 0 0 0 2 1 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 G 10 6 OCH3 G 22 8 CH3(CH2)9CH^2 M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 10 11 M SBL 1 1 6 M SMT 1 OCH3 M SBV 1 6 -0.5200 0.3000 M SAL 2 11 12 13 14 15 16 17 18 19 20 21 22 M SBL 2 1 9 M SMT 2 CH3(CH2)9CH^2 M SBV 2 9 0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012195 > ALDRICH > 305170 > - > - > - > - > 16320269 $$$$ 21 22 0 0 0 0 0 0 0 0 1 V2000 -0.3449 -0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 -1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 -1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 1.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -0.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2169 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 -0.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2747 0.7541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 2.8036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 0.9235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -2.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 -1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 -2.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2335 1.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 2 0 0 0 0 6 13 3 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 14 19 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00027364 > ALDRICH > 415812 > - > - > - > - > 16320269 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 0.3791 1.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 2.7228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2023 1.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 5.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 3.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1143 1.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2023 -1.3028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4133 2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1143 -1.2786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0901 -2.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2768 1.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4133 5.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 -1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0901 -5.3204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2768 -2.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 1.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00048120 > ALDRICH > 408247 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 5.4760 -3.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0760 -3.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5957 -2.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1153 -3.0854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6349 -2.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1545 -3.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5957 -2.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1771 -2.5676 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3760 -3.6050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9564 -3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9564 -3.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 -4.2479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 -3.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 -3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 -3.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 -3.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -3.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 3 7 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 10 2 0 0 0 0 1 14 1 0 0 0 0 10 17 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683511 > ALDRICH > 528455 > - > - > - > - > 16320269 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 0.4125 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -1.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5534 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5534 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 1 11 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00019354 > ALDRICH > 347736 > - > - > - > - > 16320269 $$$$ 25 25 0 0 0 0 0 0 0 0 1 V2000 -0.4847 -0.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 -1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 0.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 0.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1521 0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 -1.9177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8666 -0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 1.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 1.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 2.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6423 2.1233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8666 -1.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -1.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2226 0.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 -0.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 -1.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5858 -2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 1.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 0.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 0.1040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 1.3011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 0.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 2 0 0 0 8 3 1 0 0 0 9 6 1 0 0 0 10 5 1 0 0 0 11 4 1 0 0 0 10 12 2 0 0 0 11 13 2 0 0 0 9 14 2 0 0 0 8 15 2 0 0 0 9 16 1 0 0 0 16 17 1 0 0 0 2 18 1 0 0 0 18 19 1 0 0 0 11 20 1 0 0 0 20 21 1 0 0 0 8 22 1 0 0 0 22 23 1 0 0 0 10 24 1 0 0 0 24 25 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 16 17 M SBL 1 1 16 M SMT 1 ^OCH3 M SBV 1 16 -5.3739 4.9637 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 18 19 M SBL 2 1 18 M SMT 2 OCH3 M SBV 2 18 -4.6594 4.1401 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 20 21 M SBL 3 1 20 M SMT 3 OCH3 M SBV 3 20 -4.6594 4.1401 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 22 23 M SBL 4 1 22 M SMT 4 OCH3 M SBV 4 22 -4.3034 4.7582 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 2 24 25 M SBL 5 1 24 M SMT 5 ^OCH3 M SBV 5 24 -5.7299 4.3457 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012264 > ALDRICH > 302848 > - > - > - > - > 16320269 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -3.9296 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 2 0 0 0 9 15 2 0 0 0 10 16 2 0 0 0 14 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 13 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00426620 > ALDRICH > 518034 > - > - > - > - > 16320269 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 0.7341 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8635 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4693 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 -2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7683 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3659 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 -1.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2376 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3659 2.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3659 -0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2376 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008973 > ALDRICH > D221953 > - > - > - > - > 16320269 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 4 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 5 1 0 0 0 11 10 2 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 12 14 2 0 0 0 15 13 1 0 0 0 16 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017275 > ALDRICH > 528447 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 5.2222 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 -2.3521 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2614 -2.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2245 -1.4502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 -2.3483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2637 -1.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7799 -2.3560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7385 -2.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2570 -3.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7340 -4.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 -3.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2547 -3.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2155 -3.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 -4.7521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 -2.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 -2.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3007 -2.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8192 -2.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 10 14 1 0 0 0 0 2 8 1 0 0 0 0 15 16 1 0 0 0 0 5 15 1 0 0 0 0 17 18 1 0 0 0 0 7 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00013242 > ALDRICH > 324914 > - > - > - > - > 16320269 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 -3.9296 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 2 0 2 13 1 0 11 14 1 0 10 15 2 0 3 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008594 > ALDRICH > 234958 > - > - > - > - > 16320269 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 5.5802 -2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 -2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 -3.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 -3.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1802 -3.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4802 -3.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0781 -3.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 -3.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9781 -3.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2781 -3.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9781 -2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 -2.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 -3.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 -3.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 -3.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1606 -2.4946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 2 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 7 2 0 0 0 0 3 13 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 14 16 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00014979 > ALDRICH > 411965 > - > - > - > - > 16320269 $$$$ 19 18 0 0 0 0 0 0 0 0 1 V2000 4.2228 -0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 0.6374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 -0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 -0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 -0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 -0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -0.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 -0.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 -0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 -0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1314 -0.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9247 -0.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 -0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 0.5714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4067 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 8 2 0 4 6 2 0 5 7 2 0 6 10 1 0 7 12 1 0 8 11 1 0 1 9 1 0 9 10 1 0 11 14 1 0 12 13 1 0 3 13 1 0 4 14 1 0 1 15 1 0 5 16 1 0 5 17 1 0 4 18 1 0 3 19 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036516 > ALDRICH > 340480 > - > - > - > - > 16320269 $$$$ 30 32 0 0 0 0 0 0 0 0 1 V2000 3.6615 -2.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 -2.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7007 -2.4313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2203 -2.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7399 -2.4313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2595 -2.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7791 -2.4313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 -2.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8184 -2.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7399 -3.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 -1.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 -1.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1642 -3.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7642 -3.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 -3.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8184 -3.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3380 -3.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8576 -3.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8576 -2.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3380 -2.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 -2.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -2.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -3.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 -3.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6615 -3.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3446 -3.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -3.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -4.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3446 -4.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 -4.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 5 10 1 0 0 0 0 2 11 2 0 0 0 0 8 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 9 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 20 1 0 0 0 0 20 9 2 0 0 0 0 1 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 1 2 0 0 0 0 15 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 30 1 0 0 0 0 30 15 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020677 > ALDRICH > 389188 > - > - > - > - > 16320269 $$$$ 26 28 0 0 0 0 0 0 0 0 1 V2000 5.2210 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 -3.4583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7406 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2602 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2602 -2.8583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7406 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7799 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 -2.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7014 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1818 -3.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8191 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3387 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3387 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8583 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8583 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 -2.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 -3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 -4.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8191 -1.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 13 10 1 0 0 0 0 14 13 1 0 0 0 0 12 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 12 1 0 0 0 0 14 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 14 1 0 0 0 0 13 25 2 0 0 0 0 11 26 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00216643 > ALDRICH > 439339 > - > - > - > - > 16320269 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 11 8 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 11 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03424817 > ALDRICH > 559148 > - > - > - > - > 16320269 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 7 9 2 0 0 0 10 8 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 10 14 2 0 0 0 3 15 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03424816 > ALDRICH > 559180 > - > - > - > - > 16320269 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 7 11 2 0 0 0 3 12 1 0 0 0 1 13 1 0 0 0 14 12 1 0 0 0 15 14 1 0 0 0 16 13 1 0 0 0 17 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD03093900 > ALDRICH > 528293 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 0.1694 0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1694 -2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 -0.1614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4683 3.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -3.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 -3.8402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 0.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 -2.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 -2.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1470 1.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7683 -3.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1470 -3.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0671 -2.0814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009149 > ALDRICH > D90202 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 5 7 2 0 0 0 2 8 2 0 0 0 9 4 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 1 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 13 17 2 0 0 0 9 18 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00001608 > ALDRICH > 126128 > - > - > - > - > 16320269 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -6.9394 -0.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6405 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3415 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0425 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7435 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6405 1.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2384 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7514 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0504 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3495 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00016689 > ALDRICH > 115126 > SIGMA > U8502 > - > - > 16320269 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.4586 -0.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4586 0.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 -1.3222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 -1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 -2.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 -0.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5041 2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 -1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 1.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3802 -2.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 0.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020118 > ALDRICH > 440310 > - > - > - > - > 16320269 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 3.1827 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 -0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8989 -0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8963 0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 1.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 -1.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6125 -0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 0.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 -0.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8963 1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8989 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -0.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 -0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 -0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 0.1948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 1 3 1 0 2 4 1 0 1 5 2 0 2 6 2 0 3 7 2 0 4 8 2 0 9 13 1 0 1 10 1 0 4 11 1 0 3 12 1 0 13 16 1 0 10 14 1 0 14 15 1 0 16 17 1 0 17 18 1 0 15 18 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015425 > ALDRICH > 411736 > - > - > - > - > 16320269 $$$$ 20 21 0 0 0 0 0 0 0 0 1 V2000 -4.4481 -2.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7493 -1.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4481 -4.6192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2645 -1.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4377 -2.8074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 -2.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2645 -0.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5946 -1.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 0.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5946 -0.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2644 0.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9296 2.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2644 1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 2.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7493 1.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 4.6192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4377 2.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00017201 > ALDRICH > 437905 > - > - > - > - > 16320269 $$$$ 24 26 0 0 0 0 0 0 0 0 1 V2000 1.4049 0.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 1.5185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3635 -0.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3635 2.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 0.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3635 3.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 -2.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 2.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 3.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 -3.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4339 -1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 3.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -3.7706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -3.7706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 -3.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 -3.7912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 -2.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3306 -3.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 -1.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3306 -2.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00046051 > ALDRICH > 411698 > - > - > - > - > 16320269 $$$$ 16 16 0 0 1 0 0 0 0 0 1 V2000 -0.8262 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4137 0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 0.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5407 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 0.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 -0.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 -0.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 1 1 0 0 0 3 6 2 0 0 0 2 7 1 6 0 0 8 7 1 0 0 0 9 8 2 0 0 0 1 10 1 1 0 0 11 10 1 0 0 0 15 11 1 0 0 0 11 12 2 0 0 0 13 9 1 0 0 0 14 13 1 0 0 0 15 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00151382 > ALDRICH > 392707 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 5.4760 -3.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0760 -3.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5957 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1153 -3.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6349 -2.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1545 -3.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5957 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1771 -2.5259 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3760 -3.5634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9564 -3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9564 -3.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 -4.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 -3.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 -3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 -3.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 -4.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -3.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -3.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 3 7 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 10 2 0 0 0 0 1 14 1 0 0 0 0 16 11 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683512 > ALDRICH > 528471 > - > - > - > - > 16320269 $$$$ 34 33 0 0 0 0 0 0 0 0 1 V2000 -9.7966 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4959 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0895 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2030 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3823 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9101 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6752 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6172 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9680 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2689 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1240 -1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.2689 1.9914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.9788 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.8338 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8549 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1478 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7415 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0343 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3271 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6201 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9210 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2138 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5067 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7994 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0923 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3932 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6861 -1.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9788 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8338 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00010453 > ALDRICH > 257516 > - > - > - > - > 16320269 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 5.2222 -2.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7381 -3.0313 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2614 -2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2687 -2.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2295 -2.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0345 -3.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6345 -3.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9308 -4.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4381 -3.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8381 -3.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5381 -4.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 -2.7122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 -3.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7773 -3.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3005 -2.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8146 -3.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6616 -3.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 14 3 1 0 0 0 0 3 4 2 0 0 0 0 1 5 2 0 0 0 0 6 2 1 0 0 0 0 7 6 1 0 0 0 0 8 7 2 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 13 12 1 0 0 0 0 15 14 1 0 0 0 0 15 16 1 0 0 0 0 12 17 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009126 > ALDRICH > 283479 > - > - > - > - > 16320269 $$$$ 21 23 0 0 0 0 0 0 0 0 1 V2000 -2.3842 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6223 -1.6738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8018 -0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -0.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 0.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2771 0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 -0.1099 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -0.7412 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5766 -0.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 -0.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 1.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1408 1.6738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 1.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5697 1.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7095 1.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4263 0.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 0 12 2 1 0 12 3 1 1 13 4 1 0 1 5 1 0 2 6 1 0 4 7 1 0 4 8 1 0 5 9 1 0 5 7 1 0 6 8 1 0 6 9 1 0 5 10 1 6 6 11 1 6 12 13 1 0 14 15 1 0 15 16 1 0 17 16 1 0 18 17 1 0 19 18 1 0 14 20 2 0 16 21 2 0 4 14 1 1 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00074741 > ALDRICH > 149969 > - > - > - > - > 16320269 $$$$ 25 24 0 0 0 0 0 0 0 0 1 V2000 0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 1.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -1.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 4 5 1 0 5 1 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 5 1 0 10 3 1 0 11 10 1 0 12 11 2 0 13 2 1 0 14 13 1 0 15 14 2 0 16 7 1 0 17 16 1 0 18 17 2 0 19 8 1 0 20 19 1 0 21 20 2 0 10 22 2 0 13 23 2 0 16 24 2 0 19 25 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015334 > ALDRICH > 408263 > - > - > - > - > 16320269 $$$$ 19 19 0 0 0 0 0 0 0 0 1 V2000 5.3157 -2.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7265 -2.9981 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1639 -2.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3157 -1.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7935 -2.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1604 -1.9561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 -2.8531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2766 -2.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7543 -2.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2031 -2.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7244 -2.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4031 -3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8031 -3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5031 -3.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8031 -4.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4031 -4.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7031 -3.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9865 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5865 -3.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 8 9 1 0 0 0 0 5 8 1 0 0 0 0 10 11 1 0 0 0 0 7 10 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 12 2 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040759 > ALDRICH > 446416 > - > - > - > - > 16320269 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 0.6504 2.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -0.7265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 3.2560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 1.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 -1.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3604 2.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3604 2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2204 -4.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6530 2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3604 -0.7265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6530 2.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3604 5.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5052 -5.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 -5.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9541 2.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9539 2.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7980 -4.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8090 3.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8090 1.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6771 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009392 > ALDRICH > 113026 > FLUKA > 91012 > - > - > 16320269 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1409 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 10 8 1 0 0 0 8 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 1 1 0 0 0 2 5 1 0 0 0 5 9 2 0 0 0 9 6 1 0 0 0 6 7 2 0 0 0 7 3 1 0 0 0 7 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 6 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 13 14 M SBL 1 1 14 M SMT 1 OCH3 M SBV 1 14 -6.9879 4.0913 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 15 16 M SBL 2 1 16 M SMT 2 OCH3 M SBV 2 16 -6.9879 4.0913 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD02683513 > ALDRICH > 528536 > - > - > - > - > 16320269 $$$$ 20 22 0 0 0 0 0 0 0 0 1 V2000 4.9754 -3.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4545 -3.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4545 -3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 -4.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 -3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 -3.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0145 -4.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0160 -3.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5356 -3.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0160 -2.4261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0552 -3.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5748 -3.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0944 -3.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0944 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5748 -2.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0552 -2.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 -3.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4153 -3.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4153 -3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 -4.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 5 7 1 0 0 0 0 8 6 1 0 0 0 0 9 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 2 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 3 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00004098 > ALDRICH > 131415 > - > - > - > - > 16320269 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -4.2409 0.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2409 -1.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 -2.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 -1.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6429 0.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 0.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 0.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 0.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 2.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 0.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 0.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 0.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 2.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 3.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 2.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1509 3.0299 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040854 > ALDRICH > 493961 > - > - > - > - > 16320269 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 2.9168 -2.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4364 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 -2.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 -1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4364 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 -1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9133 -1.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9032 -2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4178 -2.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 -2.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9523 -1.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4378 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 -2.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -2.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 -1.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 -2.4024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9814 -2.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4960 -2.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9914 -1.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 -2.4196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4756 -1.2024 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7909 -0.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 -0.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 1 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 10 20 1 0 0 0 0 4 21 1 0 0 0 0 21 7 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00026194 > ALDRICH > 452564 > - > - > - > - > 16320269 $$$$ 33 32 0 0 0 0 0 0 0 0 1 V2000 -0.6307 0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 0.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7982 0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2271 0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 0.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6307 1.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 -0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7767 -1.6489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 1.8015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6172 0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9052 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7692 0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 0.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6172 -1.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9052 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 -1.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -1.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3452 -1.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1417 1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4297 1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 1.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 1 7 2 0 0 0 4 8 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 6 11 1 0 0 0 11 12 2 0 0 0 1 19 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 11 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 9 33 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 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 12 M SMT 1 CH3(CH2)5CH^2 M SBV 1 12 -6.6063 3.0671 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 7 20 21 22 23 24 25 26 M SBL 2 1 19 M SMT 2 CH2(CH2)5CH3 M SBV 2 19 -3.9308 1.1128 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 7 27 28 29 30 31 32 33 M SBL 3 1 26 M SMT 3 CH3(CH2)5CH^2 M SBV 3 26 -5.5383 5.3294 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036236 > ALDRICH > 91040 > FLUKA > 91039 > - > - > 16320269 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 -0.0037 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1397 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 5 1 0 2 12 1 0 12 13 1 0 12 14 2 0 13 15 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00080579 > ALDRICH > 577189 > - > - > - > - > 16320269 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 -4.0031 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4835 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4443 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8854 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3658 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6734 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7126 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2323 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7911 -0.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5209 -0.0844 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7911 0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 -0.3786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 1 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 2 1 1 0 0 0 0 19 20 1 0 0 0 0 G 19 16 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 17 M SMT 1 OCH3 M SBV 1 17 -0.5200 0.2900 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00040769 > ALDRICH > 684511 > - > - > - > - > 16320269 $$$$ 20 20 0 0 0 0 0 0 0 0 1 V2000 4.9079 -4.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 -4.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6918 -3.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2045 -3.2447 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7189 -3.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 -3.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7367 -2.8400 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9860 -3.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7367 -2.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5480 -2.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7288 -2.9099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6914 -3.5088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 -3.2099 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4726 -2.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 -3.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6558 -2.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 -3.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 -2.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 19 20 2 0 0 0 0 14 19 1 0 0 0 0 G 19 13 Boc M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 14 15 16 17 18 19 20 M SBL 1 1 8 M SMT 1 Boc M SBV 1 8 0.5200 0.3000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD08460299 > ALDRICH > 683000 > - > - > - > - > 16320269 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 5 9 2 0 2 10 2 0 1 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 1 1 0 4 16 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01935977 > ALDRICH > 695785 > - > - > - > - > 16320269 $$$$ 18 18 0 0 0 0 0 0 0 0 1 V2000 -1.4302 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 0.4139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1447 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 5 9 2 0 2 10 2 0 1 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 1 1 0 4 16 2 0 13 17 1 0 17 18 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 17 18 M SBL 1 1 17 M SMT 1 ^OCH3 M SBV 1 17 0.7120 0.4111 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD01165877 > ALDRICH > 695807 > - > - > - > - > 16320269 $$$$ 24 25 0 0 0 0 0 0 0 0 1 V2000 -0.0012 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 -1.0320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2856 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0001 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 0.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7132 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7157 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 1.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0001 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0001 0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 5 9 2 0 2 10 2 0 1 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 1 1 0 13 16 1 0 17 16 1 0 18 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 4 24 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD09991888 > ALDRICH > 695793 > - > - > - > - > 16320269 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 2.6718 -1.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 -0.2557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0303 -1.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 -1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9159 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 3 4 1 0 0 0 1 16 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 3 4 M SBL 1 1 2 M SMT 1 OCH3 M SBV 1 2 -2.2389 0.7534 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 12 5 6 7 8 9 10 11 12 13 14 15 16 M SBL 2 1 4 M SMT 2 CH3(CH2)10CH^2 M SBV 2 4 -1.3532 3.7311 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008977 > FLUKA > 91560 > - > - > - > - > 16320269 $$$$ 57 56 0 0 0 0 0 0 0 0 1 V2000 -1.0624 1.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 2.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 1.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 3.2156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 2.2714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 2.3222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4856 1.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4856 1.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 1.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0955 1.0824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5582 3.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 4.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 3.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9824 3.7419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6964 3.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4064 3.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 3.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8304 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2543 3.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9683 3.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6783 3.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3922 3.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1022 3.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8162 3.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5262 3.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2402 3.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 2.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 2.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8477 1.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 0.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6782 0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9104 -0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7095 -0.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 -1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7409 -1.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9731 -2.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7722 -2.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0045 -3.5806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8036 -3.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0358 -4.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2402 -3.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9102 -2.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0931 -2.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7631 -2.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9460 -1.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6160 -1.2407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7989 -1.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4690 -0.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6519 -0.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3219 0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5048 0.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1748 1.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 1.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0277 2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 2.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 1 5 1 0 0 0 3 6 1 0 0 0 5 7 1 0 0 0 7 57 1 0 0 0 7 8 2 0 0 0 6 9 1 0 0 0 9 28 1 0 0 0 9 10 2 0 0 0 13 11 1 0 0 0 11 12 2 0 0 0 4 11 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 36 37 1 0 0 0 37 38 1 0 0 0 38 39 1 0 0 0 39 40 1 0 0 0 40 41 1 0 0 0 41 42 1 0 0 0 43 44 1 0 0 0 44 45 1 0 0 0 45 46 1 0 0 0 46 47 1 0 0 0 47 48 1 0 0 0 48 49 1 0 0 0 49 50 1 0 0 0 50 51 1 0 0 0 51 52 1 0 0 0 52 53 1 0 0 0 53 54 1 0 0 0 54 55 1 0 0 0 55 56 1 0 0 0 56 57 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008995 > FLUKA > 92902 > - > - > - > - > 16320269 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -3.5649 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5649 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8504 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.2346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 1 2 0 0 0 7 5 1 0 0 0 10 7 1 0 0 0 4 8 1 0 0 0 7 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00036487 > ALDRICH > 84280 > - > - > - > - > 16320269 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 1.7874 -0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.7699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 -0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 1 1 0 0 0 3 7 1 0 0 0 3 8 1 0 0 0 1 9 1 0 0 0 10 5 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 2 0 0 0 12 14 1 0 0 0 11 15 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00078372 > ALDRICH > 441120 > - > - > - > - > 16320269 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 1.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 4 5 1 0 5 1 1 0 5 6 1 0 6 7 1 0 8 9 1 0 9 5 1 0 10 3 1 0 11 10 1 0 12 11 2 0 13 2 1 0 14 13 1 0 15 14 2 0 16 7 1 0 17 16 1 0 18 17 2 0 10 19 2 0 13 20 2 0 16 21 2 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008628 > ALDRICH > 246808 > - > - > - > - > 16320269 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 -2.8579 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.6443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 4 10 2 0 0 0 6 11 2 0 0 0 5 12 1 0 0 0 13 12 1 0 0 0 12 14 1 0 0 0 15 13 1 0 0 0 16 15 1 0 0 0 17 16 1 0 0 0 18 14 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 14 21 2 0 0 0 13 22 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009153 > ALDRICH > 131881 > - > - > - > - > 16320269 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.4969 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 10 1 0 0 0 10 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 1 1 0 0 0 3 6 1 0 0 0 6 9 2 0 0 0 9 7 1 0 0 0 7 8 2 0 0 0 8 4 1 0 0 0 11 7 1 0 0 0 9 12 1 0 0 0 11 13 2 0 0 0 12 14 2 0 0 0 11 15 1 0 0 0 15 16 1 0 0 0 12 17 1 0 0 0 17 18 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 15 16 M SBL 1 1 16 M SMT 1 OCH3 M SBV 1 16 -7.6999 4.0906 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 17 18 M SBL 2 1 18 M SMT 2 OCH3 M SBV 2 18 -7.3439 4.7072 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012278 > ALDRICH > 309109 > - > - > - > - > 16320269 $$$$ 36 35 0 0 0 0 0 0 0 0 1 V2000 -3.7578 2.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 2.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 2.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 2.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 2.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 2.1053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 2.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2435 2.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 2.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 3.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 0.8678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 0.8678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -0.3668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 3.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 -2.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 -3.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -2.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -3.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -2.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -3.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -2.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -3.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -3.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -2.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -3.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -2.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -3.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -2.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 -3.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 -2.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 3 10 2 0 0 0 11 6 1 0 0 0 12 11 1 0 0 0 13 6 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 16 15 1 0 0 0 17 16 2 0 0 0 15 18 2 0 0 0 9 19 2 0 0 0 9 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 33 34 1 0 0 0 34 35 1 0 0 0 35 36 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 15 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 M SAL 1 2 35 36 M SBL 1 1 19 M SMT 1 CH2(CH2)15CH3 M SBV 1 19 -3.8441 2.4453 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192378 > ALDRICH > 407526 > - > - > - > - > 16320269 $$$$ 28 28 0 0 0 0 0 0 0 0 1 V2000 2.5276 1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 0.7162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5276 3.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3367 -0.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0269 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9312 1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0269 -1.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 -0.7778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8412 0.9463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3244 -1.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7454 1.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -0.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 -3.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0430 0.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0268 -0.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9311 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0268 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8411 -0.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3243 1.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7454 -1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0429 -0.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00072256 > ALDRICH > 538302 > - > - > - > - > 16320269 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 5.0009 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7403 -0.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8652 -0.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8652 0.5423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 -1.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7129 -2.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3163 -0.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3163 0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0283 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7403 2.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 -0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8649 -0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 -0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 1 2 2 0 0 0 13 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 22 1 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00012224 > ALDRICH > 303356 > - > - > - > - > 16320269 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.7095 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 -0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 6 1 0 3 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 12 15 2 0 13 16 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00080581 > ALDRICH > 578169 > - > - > - > - > 16320269 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 -5.3573 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9283 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9283 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 -1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 14 13 1 0 0 0 15 14 1 0 0 0 15 16 1 0 0 0 15 17 2 0 0 0 2 18 1 0 0 0 3 19 2 0 0 0 14 20 2 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00008591 > ALDRICH > 261548 > FLUKA > 90412 > - > - > 16320269 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -1.0729 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7849 0.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 1.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7874 -0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.1333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -1.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 -0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 4 8 2 0 0 0 1 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 1 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 11 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 14 M SMT 1 OCH3 M SBV 1 14 -5.5754 2.3815 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 16 17 M SBL 2 1 16 M SMT 2 ^OCH3 M SBV 2 16 -5.9314 2.5871 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00192143 > ALDRICH > 412694 > - > - > - > - > 16320269 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 -3.2077 3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4932 3.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 3.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 4.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 3.0823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 2.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -1.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -1.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7837 -2.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -3.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -3.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 -4.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 13 5 6 7 8 9 10 11 12 13 14 15 16 17 M SBL 1 1 4 M SMT 1 OCH2(CH2)10CH3 M SBV 1 4 -0.7145 0.4125 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042871 > ALDRICH > 447315 > - > - > - > - > 16320269 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 5.4708 -3.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -3.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -3.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 -3.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3708 -2.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -2.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -3.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -2.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -2.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -3.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -3.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -3.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1904 -3.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7101 -3.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2297 -3.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7493 -3.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1904 -2.5079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5901 -3.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0723 -3.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 7 12 2 0 0 0 0 1 7 1 0 0 0 0 10 19 1 0 0 0 0 13 4 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 13 17 2 0 0 0 0 1 2 1 0 0 0 0 18 19 1 0 0 0 0 G 19 10 CH3^O M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 13 M SMT 1 CH3^O M SBV 1 13 0.6000 0.0000 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00671953 > ALDRICH > 514705 > - > - > - > - > 16320269 $$$$ 16 15 0 0 0 0 0 0 0 0 1 V2000 4.9805 -0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9805 0.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -0.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2662 0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 -0.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 -0.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5335 0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7335 -0.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9334 0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1334 -0.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3334 0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1806 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7806 -0.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9805 0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1806 -0.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00015065 > ALDRICH > 61630 > SIGMA > L4625 > - > - > 16320269 $$$$ 21 20 0 0 0 0 0 0 0 0 1 V2000 -6.7654 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7654 0.6404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9554 -0.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1054 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8153 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 -0.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0054 0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 0.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -0.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9544 -0.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0344 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0344 0.8205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1054 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9944 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 -0.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9544 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0054 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5554 -0.8294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 -0.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00064598 > ALDRICH > 246832 > - > - > - > - > 16320269 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 2 11 1 0 7 12 2 0 10 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 10 1 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00020034 > ALDRICH > 112380 > FLUKA > 84260 > - > - > 16320269 $$$$ 27 26 0 0 0 0 0 0 0 0 1 V2000 -1.1632 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6947 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4092 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1632 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 -1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1236 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1236 1.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7256 -0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 -1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 -0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -1.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 -0.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7256 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0136 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8777 0.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5822 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8702 0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1582 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 4 7 1 0 0 0 1 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 6 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 1 22 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 9 27 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 5 13 14 15 16 17 M SBL 1 1 12 M SMT 1 CH2(CH2)3CH3 M SBV 1 12 -4.8304 0.7695 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 5 18 19 20 21 22 M SBL 2 1 17 M SMT 2 CH3(CH2)3CH^2 M SBV 2 17 -7.1468 2.1040 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 5 23 24 25 26 27 M SBL 3 1 22 M SMT 3 CH3(CH2)3CH^2 M SBV 3 22 -6.4323 3.7497 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042905 > FLUKA > 91029 > - > - > - > - > 16320269 $$$$ 22 21 0 0 0 0 0 0 0 0 1 V2000 6.1505 -3.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6701 -3.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6701 -3.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1897 -2.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6326 -3.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -4.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1299 -4.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6496 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 -4.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 -3.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 -4.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9723 -4.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 -4.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -4.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 -4.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 -4.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5614 -4.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -4.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -4.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1148 -4.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6326 -4.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1505 -4.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 1 5 2 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 1 22 1 0 0 0 0 11 9 1 0 0 0 0 9 10 2 0 0 0 0 6 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009205 > ALDRICH > 144045 > - > - > - > - > 16320269 $$$$ 20 19 0 0 0 0 0 0 0 0 1 V2000 4.8823 -2.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -3.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9523 -3.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4873 -2.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5573 -2.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0923 -1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 -1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 -0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2323 -0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6273 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0223 0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4173 1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8123 2.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2773 3.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 -3.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2773 -2.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00009001 > ALDRICH > 286087 > FLUKA > 51640 > - > - > 16320269 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 2.1310 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2744 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9889 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7034 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7194 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 1 7 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M END > (C) 2009 SIGMA-ALDRICH CO. > MFCD00042870 > ALDRICH > 61642 > - > - > - > - > 16320269 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.6486 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -0.2555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 2.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 0.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 -1.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 -0.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 -2.5304 0.0000 C 0 0 0 0 0 0 0