16 18 0 0 0 0 0 0 0 0 1 V2000 -2.4480 0.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 -0.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3453 -0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 -0.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 -0.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2645 0.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 -0.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2882 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -0.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4062 -0.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 0.4358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 11 14 1 0 14 15 2 0 14 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001123 > ALDRICH > 150142 > Fluorene-2-carboxaldehyde > 194.23 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0625 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -1.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 1.0717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.7837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 1 1 0 2 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 2 2 0 12 13 1 0 13 14 2 0 14 3 1 0 13 15 1 0 15 16 1 0 15 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001175 > ALDRICH > P11603 > 9-Phenanthrenecarboxaldehyde > 206.24 $$$$ 17 19 0 0 0 0 0 0 0 0 1 V2000 0.0115 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 -0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4296 -1.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4296 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 -0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1401 -0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6933 1.4311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 1.4195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 1 3 2 0 3 4 1 0 1 5 1 0 5 6 1 0 3 7 1 0 4 8 1 0 5 9 2 0 6 10 2 0 7 11 2 0 11 12 1 0 9 13 1 0 13 14 2 0 4 2 2 0 10 14 1 0 8 12 2 0 2 15 1 0 15 16 2 0 15 17 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001254 > ALDRICH > 278688 > 9-Anthracenecarboxaldehyde > 206.24 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 0.7145 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8541 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.8541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 10 15 1 0 7 16 1 0 16 17 2 0 16 18 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001255 > ALDRICH > 152110 > 10-Chloro-9-anthraldehyde > 240.68 $$$$ 18 20 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 10 15 1 0 15 16 1 0 15 17 2 0 7 18 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001256 > ALDRICH > M29657 > 10-Methylanthracene-9-carboxaldehyde > 220.27 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3395 0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3395 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 -1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 -0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 -1.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 0.2033 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 1.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3738 1.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 4 6 2 0 6 7 1 0 5 7 2 0 2 8 1 0 3 9 2 0 3 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003300 > ALDRICH > B57001 > 2-Bromobenzaldehyde > 185.02 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.1917 1.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 2.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 0.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8295 0.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8339 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1267 0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -1.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -2.7323 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 -0.9222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003301 > ALDRICH > 155578 > 6-Bromoveratraldehyde > 245.07 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 1.9320 1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 1.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 -1.5333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 3.0722 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5954 -3.0722 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 1.5276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 -1.5333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003303 > ALDRICH > 103748 > 2,3,4,5,6-Pentafluorobenzaldehyde > 196.07 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0685 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003304 > ALDRICH > 124974 > 2-Chlorobenzaldehyde > 140.57 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3638 0.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 -1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 1.8392 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 0.6102 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3466 -1.8392 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 5 7 1 0 2 6 1 0 3 7 2 0 5 6 2 0 4 8 1 0 4 9 2 0 1 10 1 0 11 7 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003305 > ALDRICH > 146757 > 2,4-Dichlorobenzaldehyde > 175.01 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2076 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 1 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003306 > ALDRICH > 141240 > 2-Chloro-6-fluorobenzaldehyde > 158.56 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2076 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 1 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003307 > ALDRICH > D56500 > 2,6-Dichlorobenzaldehyde > 175.01 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.5588 0.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 -0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 -0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 0.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 1.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 2.3049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 2.3049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 1.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003308 > ALDRICH > 109622 > 2-Methoxybenzaldehyde > 136.15 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.0143 -0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 -0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 -1.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 -0.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 -0.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 1.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 1.5511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7333 0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7333 -1.3291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7375 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 10 12 1 0 0 0 0 1 6 1 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003309 > ALDRICH > D130206 > 2,3-Dimethoxybenzaldehyde > 166.17 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 5.2107 -6.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -7.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -7.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -7.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -6.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -6.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -5.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -4.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -4.8031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -8.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9094 -9.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -6.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -5.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -7.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -8.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 14 15 1 0 0 0 0 G 10 3 OMe G 12 1 OMe G 14 2 OMe M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 2 10 11 M SBL 1 1 5 M SMT 1 OMe M SBV 1 5 0.0100 0.8300 M SAL 2 2 12 13 M SBL 2 1 6 M SMT 2 OMe M SBV 2 6 0.7100 -0.4200 M SAL 3 2 14 15 M SBL 3 1 7 M SMT 3 OMe M SBV 3 7 0.7100 0.4100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003310 > ALDRICH > 152099 > 2,3,4-Trimethoxybenzaldehyde > 196.2 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.2107 -6.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -7.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -7.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -7.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -6.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -6.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -5.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -4.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -4.8031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -8.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9094 -9.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -6.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -5.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 G 10 3 OMe G 12 1 OMe M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 10 11 M SBL 1 1 7 M SMT 1 OMe M SBV 1 7 0.0100 0.8300 M SAL 2 2 12 13 M SBL 2 1 8 M SMT 2 OMe M SBV 2 8 0.7100 -0.4200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003311 > ALDRICH > D130400 > 2,4-Dimethoxybenzaldehyde > 166.17 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 0.9399 0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 -0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 -0.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 -0.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 0.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 0.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 1.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 2.1594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 2.1594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 -1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 0.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -0.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 4 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 11 13 1 0 0 0 0 7 9 1 0 0 0 0 10 14 1 0 0 0 0 3 10 1 0 0 0 0 12 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003312 > ALDRICH > 132152 > 2,4,5-Trimethoxybenzaldehyde > 196.2 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 5.2107 -6.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -7.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -7.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -7.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -6.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -6.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -5.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -4.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -4.8031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -6.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -5.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -8.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9094 -9.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3458 -6.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0573 -5.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 3 12 1 0 0 0 0 5 14 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 14 15 1 0 0 0 0 G 10 1 OMe G 12 3 OMe G 14 5 OMe M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 2 10 11 M SBL 1 1 5 M SMT 1 OMe M SBV 1 5 0.7100 -0.4200 M SAL 2 2 12 13 M SBL 2 1 6 M SMT 2 OMe M SBV 2 6 0.0100 0.8300 M SAL 3 2 14 15 M SBL 3 1 7 M SMT 3 OMe M SBV 3 7 -0.7100 -0.4200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003313 > ALDRICH > 138711 > 2,4,6-Trimethoxybenzaldehyde > 196.2 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.2107 -6.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -7.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -7.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -7.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -6.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -6.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -5.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -4.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -4.8031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4917 -6.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -5.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3458 -7.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0573 -8.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 4 12 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 12 13 1 0 0 0 0 G 10 1 OMe G 12 4 OMe M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 10 11 M SBL 1 1 7 M SMT 1 OMe M SBV 1 7 0.7100 -0.4200 M SAL 2 2 12 13 M SBL 2 1 8 M SMT 2 OMe M SBV 2 8 -0.7100 0.4100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003314 > ALDRICH > D130605 > 2,5-Dimethoxybenzaldehyde > 166.17 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.1420 1.7963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 2.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 0.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 2.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 -0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 -0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 0.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6512 2.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4677 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 -0.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 -2.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003315 > ALDRICH > 152153 > 2-Formylphenoxyacetic acid > 180.16 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.2221 -3.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2221 -3.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2613 -3.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2613 -3.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 -2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7809 -2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 -3.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7809 -2.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7809 -3.9979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 -3.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8201 -3.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 7 9 2 0 0 0 0 10 4 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003316 > ALDRICH > 153729 > 2-Ethoxybenzaldehyde > 150.17 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 2.0685 2.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 1.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 -0.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 2.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 -0.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 -0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 -2.3794 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 -0.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3674 2.3794 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003318 > ALDRICH > 122130 > 3,5-Dibromosalicylaldehyde > 279.91 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.2761 2.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 1.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 1.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0926 -0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 2.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 -0.7713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 -0.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 1.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2423 -2.3138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5773 -0.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003319 > ALDRICH > 319805 > 3-Fluorosalicylaldehyde > 140.11 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 2.0686 2.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3675 1.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 -0.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 2.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1807 -0.8398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 -0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4451 -2.3795 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 -0.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 2.3794 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003320 > ALDRICH > 261815 > 3,5-Dichlorosalicylaldehyde > 191.01 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.9357 2.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2357 1.4771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 -0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 2.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 -0.7738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 -0.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 -2.3213 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 -0.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 2.2932 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003321 > ALDRICH > 283444 > 3,5-Diiodosalicylaldehyde > 373.91 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 1.3399 -1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -1.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 -1.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 -1.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 -1.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 -0.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 -0.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3407 0.1972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -0.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -1.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -1.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 5 9 1 0 0 0 0 4 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003322 > ALDRICH > 120804 > o-Vanillin > 152.15 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.2440 1.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0533 2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 1.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 -0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 -0.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 0.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2777 -2.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003323 > ALDRICH > 160989 > 3-Ethoxysalicylaldehyde > 166.17 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3539 -0.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 0.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 1.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 0.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -1.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 -0.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 -1.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 1.4296 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 4 5 2 0 1 6 1 0 3 7 1 0 2 8 1 0 9 10 1 0 3 10 2 0 8 9 2 0 4 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003324 > ALDRICH > 189839 > 2,3-Dihydroxybenzaldehyde > 138.12 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 4 11 1 0 3 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003325 > ALDRICH > 260843 > 2,3,4-Trihydroxybenzaldehyde > 154.12 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.9267 0.9086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 2.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 0.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 3.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 -1.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 0.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 -2.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 0.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 -3.6908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 -1.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 -2.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5237 -1.3350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003326 > ALDRICH > 225681 > 4-(Diethylamino)salicylaldehyde > 193.24 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.2107 -6.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -7.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -7.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -7.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -6.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -6.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -5.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -4.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6344 -4.8031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3477 -6.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -8.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9094 -9.3371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 3 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 G 11 3 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 10 M SMT 1 OMe M SBV 1 10 0.0100 0.8300 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003327 > ALDRICH > 160695 > 2-Hydroxy-4-methoxybenzaldehyde > 152.15 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 5.6357 -6.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6357 -7.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3490 -7.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -7.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -6.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3490 -5.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3490 -4.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6357 -4.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -4.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -5.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -8.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3344 -9.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -5.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 -5.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 13 1 0 0 0 0 3 11 1 0 0 0 0 5 10 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 13 14 1 0 0 0 0 G 11 3 OMe G 13 1 OMe M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 11 12 M SBL 1 1 4 M SMT 1 OMe M SBV 1 4 0.0000 0.8300 M SAL 2 2 13 14 M SBL 2 1 3 M SMT 2 OMe M SBV 2 3 0.7200 -0.4200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003328 > ALDRICH > 138797 > 4,6-Dimethoxysalicylaldehyde > 182.17 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.0171 0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 0.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 -0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4124 0.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 0.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 -1.8349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 1.4224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7304 1.8349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 1.8349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 2 4 1 0 3 5 2 0 5 6 1 0 3 7 1 0 2 8 1 0 6 9 1 0 4 6 2 0 1 10 1 0 10 11 2 0 10 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003329 > ALDRICH > T65404 > 2,4,6-Trihydroxybenzaldehyde > 154.12 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7117 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -1.4424 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 2 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003330 > ALDRICH > 137286 > 5-Bromosalicylaldehyde > 201.02 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 2 10 1 0 0 0 5 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003331 > ALDRICH > 447706 > 5-Chlorosalicylaldehyde > 156.57 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.7542 -6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -7.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4675 -7.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1779 -7.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1779 -6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4675 -6.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4675 -5.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 -5.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1808 -5.0493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 -6.2841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -7.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -8.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 5 10 1 0 0 0 0 2 11 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 G 11 2 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 10 M SMT 1 OMe M SBV 1 10 0.7200 0.4000 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003332 > ALDRICH > 146862 > 2-Hydroxy-5-methoxybenzaldehyde > 152.15 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.0157 0.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7003 -0.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 -1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 0.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 1.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 -1.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 0.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 1.4826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -1.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -1.4826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 1 4 1 0 1 5 1 0 5 6 2 0 2 8 1 0 5 9 1 0 3 7 2 0 4 10 2 0 7 10 1 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003333 > FLUKA > 37515 > 2,5-Dihydroxybenzaldehyde > 138.12 $$$$ 23 24 0 0 0 0 0 0 0 0 1 V2000 -4.7867 -0.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7867 -0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 -1.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 -0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 -0.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 0.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7843 1.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 1.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 0.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 -0.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 0.3473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 -0.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 -0.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 0.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 0.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3018 -0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 -0.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3018 0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 1.3168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5559 -1.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 2 0 16 19 1 0 19 20 1 0 20 21 1 0 21 17 1 0 21 22 2 0 19 23 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003336 > ALDRICH > 116017 > 2-Carboxybenzaldehyde > 150.13 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.0025 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.3574 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -0.1666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2897 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 -1.5906 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 2 8 1 0 7 8 2 0 8 9 1 0 1 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 10 11 12 13 M SBL 1 1 10 M SMT 1 CF3 M SBV 1 10 -0.7120 0.4111 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003337 > ALDRICH > 250694 > 2-(Trifluoromethyl)benzaldehyde > 174.12 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 5.6357 -6.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6357 -7.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3490 -7.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -7.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -6.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3490 -5.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3490 -4.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6357 -4.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -4.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7738 -5.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003338 > ALDRICH > 117552 > o-Tolualdehyde > 120.15 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.6357 -6.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6357 -7.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3490 -7.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -7.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -6.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3490 -5.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3490 -4.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6357 -4.5531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0594 -4.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7744 -7.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7738 -5.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -8.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3344 -9.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 12 13 1 0 0 0 0 G 12 3 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 3 M SMT 1 OMe M SBV 1 3 0.0000 0.8300 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003339 > ALDRICH > 152013 > 2,3-Dimethyl-4-methoxybenzaldehyde > 164.2 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.8527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 5 10 1 0 0 0 3 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003340 > ALDRICH > 151041 > 2,4-Dimethylbenzaldehyde > 134.18 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.0114 0.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7276 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 1.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 1.8564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 0.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 0.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0316 -1.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 1.7906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 3 5 2 0 5 6 1 0 1 7 1 0 7 8 1 0 2 9 1 0 3 10 1 0 6 11 1 0 4 6 2 0 7 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003341 > ALDRICH > M6808 > Mesitaldehyde > 148.2 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 5 10 1 0 0 0 2 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003342 > ALDRICH > 151068 > 2,5-Dimethylbenzaldehyde > 134.18 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 2.7827 1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 0.7175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5896 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8952 -1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 -1.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 -0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 1.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3887 -1.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0826 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003343 > ALDRICH > 152056 > 2,5-Dimethyl-4-methoxybenzaldehyde > 164.2 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.5442 -5.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -6.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 -7.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9679 -6.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9679 -5.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 -5.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6841 -7.2312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3974 -6.8187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6841 -8.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2589 -4.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2624 -3.9360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 6 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003344 > ALDRICH > 146250 > 3-Formylbenzonitrile > 131.13 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3366 0.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 -1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -0.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3767 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0499 1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3767 1.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -1.4324 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 2 5 1 0 4 6 2 0 6 7 1 0 5 7 2 0 3 8 2 0 3 9 1 0 10 5 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003345 > ALDRICH > B57206 > 3-Bromobenzaldehyde > 185.02 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.5142 -1.2285 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 0.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 0.1142 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1714 0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6286 0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0286 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3142 -0.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4857 1.2285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6856 1.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003346 > ALDRICH > 130613 > 5-Bromoveratraldehyde > 245.07 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.9569 1.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3435 2.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 -0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 0.1727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 -1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9569 -2.7392 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003347 > ALDRICH > 154296 > 5-Bromo-2-methoxybenzaldehyde > 215.04 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0705 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -0.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -1.1319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 1.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.7499 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 4 8 1 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 3 11 1 0 0 0 11 12 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 11 M SMT 1 OCH3 M SBV 1 11 -5.8253 3.4393 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003349 > ALDRICH > 155586 > 3-Fluoro-4-methoxybenzaldehyde > 154.14 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003350 > ALDRICH > C23403 > 3-Chlorobenzaldehyde > 140.57 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0700 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.0298 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.8550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 3 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003351 > ALDRICH > D56608 > 3,4-Dichlorobenzaldehyde > 175.01 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.7132 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -1.4424 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 2 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003352 > ALDRICH > 139408 > 3,5-Dichlorobenzaldehyde > 175.01 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.1409 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1409 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 1.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 1.4416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.4416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 8 1 0 0 0 6 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003353 > ALDRICH > 191752 > 3-Phenoxybenzaldehyde > 198.22 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.7947 2.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 2.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 2.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1763 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 -1.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 -2.0136 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1763 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7714 -0.6430 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 15 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003354 > ALDRICH > 195901 > 3-(3,4-Dichlorophenoxy)benzaldehyde > 267.11 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 0.7947 2.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 1.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 1.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 2.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 2.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 -0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1763 1.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 -0.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 1.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 -2.0838 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1763 0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7714 2.6905 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 -1.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -2.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003355 > ALDRICH > 197742 > 3-(3,5-Dichlorophenoxy)benzaldehyde > 267.11 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 0.0562 2.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 2.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 2.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 2.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6960 2.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9149 2.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6960 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0329 2.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -1.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9149 0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6960 -1.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0329 0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 -2.3141 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 -2.9264 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0328 -1.5671 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 -2.3141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 14 19 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003356 > ALDRICH > 195391 > 3-[3-(Trifluoromethyl)phenoxy]benzaldehyde > 266.22 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.7947 2.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0923 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 2.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 2.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7714 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4347 -1.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7714 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1315 -2.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 -0.6374 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003357 > ALDRICH > 195308 > 3-(4-Chlorophenoxy)benzaldehyde > 232.66 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.4968 2.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1311 2.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 2.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1311 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4679 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1311 -1.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4679 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -2.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -0.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 0.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003358 > ALDRICH > 195898 > 3-(4-Methoxyphenoxy)benzaldehyde > 228.24 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 1.2401 2.5838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 1.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 1.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 2.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 2.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 -0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 1.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 -0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1984 1.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 -1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1984 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -0.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 -2.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1984 0.3442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -2.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1984 -1.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003359 > ALDRICH > 195928 > 3-(4-tert-Butylphenoxy)benzaldehyde > 254.32 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.6516 2.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 2.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 2.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6226 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 -0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 -1.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6226 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9883 -2.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003360 > ALDRICH > 195405 > 3-(4-Methylphenoxy)benzaldehyde > 212.24 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.2485 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -1.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -0.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 1.5437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 1.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5365 -1.1326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -1.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 4 10 1 0 0 0 10 11 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 10 M SMT 1 OCH3 M SBV 1 10 -2.6702 3.7487 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003361 > ALDRICH > 129658 > m-Anisaldehyde > 136.15 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.9232 2.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 1.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 1.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 2.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 -0.2323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 2.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 -0.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 -0.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 1.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9287 -2.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -0.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 0.3051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003362 > ALDRICH > 258601 > Vanillin acetate > 194.18 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 6.3369 -7.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 -7.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 -6.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -7.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 -4.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 -6.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 -5.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -6.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 -4.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -8.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -9.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -7.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7547 -8.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 7 2 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 4 8 2 0 0 0 0 7 9 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 12 13 1 0 0 0 0 G 10 2 OMe G 12 1 OMe M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 10 11 M SBL 1 1 8 M SMT 1 OMe M SBV 1 8 0.0100 0.8200 M SAL 2 2 12 13 M SBL 2 1 7 M SMT 2 OMe M SBV 2 7 -0.7100 0.4200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003363 > ALDRICH > 143758 > 3,4-Dimethoxybenzaldehyde > 166.17 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 6.3369 -7.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 -7.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 -6.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -7.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 -4.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 -6.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 -5.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -6.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 -4.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -8.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -9.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -7.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7547 -8.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -7.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 -8.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 4 8 2 0 0 0 0 7 9 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 4 14 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 12 13 1 0 0 0 0 5 7 2 0 0 0 0 3 6 2 0 0 0 0 14 15 1 0 0 0 0 G 10 2 OMe G 12 1 OMe G 14 4 OMe M STY 3 1 SUP 2 SUP 3 SUP M SLB 3 1 1 2 2 3 3 M SAL 1 2 10 11 M SBL 1 1 6 M SMT 1 OMe M SBV 1 6 0.0100 0.8200 M SAL 2 2 12 13 M SBL 2 1 5 M SMT 2 OMe M SBV 2 5 -0.7100 0.4200 M SAL 3 2 14 15 M SBL 3 1 7 M SMT 3 OMe M SBV 3 7 0.7200 0.4100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003364 > ALDRICH > T68403 > 3,4,5-Trimethoxybenzaldehyde > 196.2 $$$$ 19 20 0 0 0 0 0 0 0 0 1 V2000 4.6579 -3.0051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3741 -2.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 -3.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 -4.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 -3.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 -5.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 -5.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -4.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -5.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0845 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7949 -2.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7949 -1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0845 -1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3741 -1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5084 -1.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2246 -1.7758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5084 -0.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -3.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 -4.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 5 8 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 2 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 2 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 10 18 1 0 0 0 0 1 2 1 0 0 0 0 18 19 1 0 0 0 0 G 18 10 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 18 M SMT 1 OMe M SBV 1 18 0.0100 0.8200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003365 > ALDRICH > 163619 > 4-Benzyloxy-3-methoxybenzaldehyde > 242.27 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 6.3369 -7.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 -7.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 -6.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -7.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 -4.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 -6.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 -5.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -6.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 -4.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -7.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7547 -8.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 -7.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 -8.1296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 7 2 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 4 8 2 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 4 12 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 12 13 1 0 0 0 0 G 10 1 OMe G 12 4 OMe M STY 2 1 SUP 2 SUP M SLB 2 1 1 2 2 M SAL 1 2 10 11 M SBL 1 1 7 M SMT 1 OMe M SBV 1 7 -0.7100 0.4200 M SAL 2 2 12 13 M SBL 2 1 8 M SMT 2 OMe M SBV 2 8 0.7200 0.4100 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003366 > ALDRICH > 126292 > 3,5-Dimethoxybenzaldehyde > 166.17 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.5934 1.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8867 0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8867 1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8867 -0.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 1.4921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 0.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8867 2.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 -1.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 0.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 3.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2192 -2.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 -0.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5517 2.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 -3.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003367 > ALDRICH > B27005 > 3-Benzyloxybenzaldehyde > 212.24 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.4424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -1.4424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003368 > ALDRICH > H19808 > 3-Hydroxybenzaldehyde > 122.12 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 6.3369 -7.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 -7.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 -6.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -7.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 -4.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 -6.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 -5.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -6.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 -4.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -7.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -8.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -9.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 5 7 2 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 4 8 2 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 G 11 2 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 9 M SMT 1 OMe M SBV 1 9 0.0100 0.8200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003369 > ALDRICH > 143685 > 3-Hydroxy-4-methoxybenzaldehyde > 152.15 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.3539 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 1.8321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 -1.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0356 0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0385 -0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -1.0127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 1.8379 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 -1.8379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 1 3 1 0 2 4 1 0 4 5 2 0 3 6 1 0 2 7 1 0 8 9 1 0 3 9 2 0 7 8 2 0 4 10 1 0 11 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003370 > ALDRICH > 419370 > 3,4-Dihydroxybenzaldehyde > 138.12 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.2764 0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 -0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 -0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8492 0.7745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5646 1.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8538 2.4233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2827 2.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9924 -0.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 -1.2944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1312 -0.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 6 7 1 0 0 0 0 3 4 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 4 5 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 5 6 2 0 0 0 0 4 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003371 > DiscoveryCPR > CPR3371 > 3,4,5-TRIHYDROXYBENZALDEHYDE > 154.12 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 4.4741 -4.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1845 -5.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8949 -4.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8949 -3.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1845 -3.4287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4741 -3.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6084 -3.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3246 -3.8383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6084 -2.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -5.8917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8917 -6.3042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -6.7167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -6.1042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 2 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 2 3 1 0 0 0 0 10 12 1 0 0 0 0 3 4 2 0 0 0 0 10 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003373 > ALDRICH > 196878 > 3-(Trifluoromethyl)benzaldehyde > 174.12 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.3581 1.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 0.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 1.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 -0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 -0.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 1.4181 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3467 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 -1.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 2 5 1 0 1 6 1 0 5 7 2 0 4 8 1 0 7 9 1 0 8 9 2 0 8 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003374 > ALDRICH > T35505 > m-Tolualdehyde > 120.15 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 6.3369 -7.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 -7.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 -6.4665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -7.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 -4.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 -6.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6464 -5.2863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 -6.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3942 -4.8651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 -7.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -8.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 -9.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 5 7 2 0 0 0 0 3 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 4 8 2 0 0 0 0 7 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 11 12 1 0 0 0 0 G 11 2 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 11 12 M SBL 1 1 9 M SMT 1 OMe M SBV 1 9 0.0100 0.8200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003375 > ALDRICH > 152129 > 4-Methoxy-3-methylbenzaldehyde > 150.17 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 3.5023 -8.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 -7.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 -7.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9261 -7.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9261 -8.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 -9.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 -6.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5023 -6.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 -6.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 -9.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2182 -10.6616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 3 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003376 > FLUKA > 28350 > 4-Formylbenzonitrile > 131.13 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.6072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8335 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 0.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 -0.5701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 1 3 1 0 2 4 1 0 1 5 2 0 1 6 1 0 6 7 2 0 5 8 1 0 2 8 2 0 3 9 2 0 3 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003377 > ALDRICH > B57400 > 4-Bromobenzaldehyde > 185.02 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8550 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 1.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 3 8 1 0 7 9 2 0 7 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003379 > ALDRICH > 112216 > 4-Chlorobenzaldehyde > 140.57 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.7825 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -1.2354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 0.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 1.2354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 1 10 2 0 7 11 1 0 11 12 2 0 11 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003380 > ALDRICH > A1800 > 4-Acetamidobenzaldehyde > 163.17 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 2.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 2.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 3 10 1 0 10 11 1 0 10 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003381 > ALDRICH > 109762 > 4-(Dimethylamino)benzaldehyde > 149.19 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7133 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 2.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 2.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4295 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4295 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 11 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003382 > ALDRICH > D86256 > 4-Diethylaminobenzaldehyde > 177.24 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 0.0016 1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -1.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 -2.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -2.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -2.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 2.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 2.6801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 2.6801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 13 1 0 6 14 1 0 14 15 2 0 14 16 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003383 > ALDRICH > 211265 > 4-Phenoxybenzaldehyde > 198.22 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.9232 1.5257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 1.5257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 -1.2512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 -1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 0.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 -0.7138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003384 > ALDRICH > 242608 > 4-Acetoxybenzaldehyde > 164.16 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 4.4617 -5.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 -6.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -6.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8854 -6.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8854 -5.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -5.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -4.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4617 -3.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8883 -3.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1708 -7.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 -8.5121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 1 2 2 0 0 0 0 10 11 1 0 0 0 0 G 10 3 OMe M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 10 11 M SBL 1 1 9 M SMT 1 OMe M SBV 1 9 0.0000 0.8200 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003385 > ALDRICH > A88107 > 4-Methoxybenzaldehyde > 136.15 $$$$ 18 19 0 0 0 0 0 0 0 0 1 V2000 0.6543 0.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9518 -0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 -1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4738 -0.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 -2.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9855 -2.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3223 -0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8106 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4738 2.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3223 -1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5074 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8106 1.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8106 -0.4072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003386 > ALDRICH > 163953 > 3-Benzyloxy-4-methoxybenzaldehyde > 242.27 $$$$ 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.6904 -0.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 1.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -0.0229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 0.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7649 1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 -1.2005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 1.1803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 1.6015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 -0.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 -2.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 -1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 -2.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 2.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 4 6 1 0 2 5 1 0 5 6 2 0 3 8 1 0 9 10 1 0 4 10 1 0 8 11 2 0 8 12 1 0 12 13 2 0 11 14 1 0 13 15 1 0 4 7 2 0 14 15 2 0 2 16 2 0 16 7 1 0 10 17 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003387 > ALDRICH > 123714 > 4-(Benzyloxy)benzaldehyde > 212.24 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.3997 0.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3997 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 0.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 2.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 1.9826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 -0.4584 0.0000