10 10 0 0 0 0 0 0 0 0 1 V2000 0.6725 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 0.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 -2.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 0.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 0.6949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3027 2.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 0.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 0.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5722 0.7569 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 1 4 1 0 0 0 0 2 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 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001285 > ALDRICH > 157279 > Ethyl 2-formyl-1-cyclopropanecarboxylate, predominantly trans > 142.15 $$$$ 22 22 0 0 0 0 0 0 0 0 1 V2000 -4.2787 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 -0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 -1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8549 -0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8549 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5653 1.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4424 -1.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 -0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 1.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 1.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 1.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2787 0.1517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 1 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 6 16 1 0 4 17 1 0 4 18 1 0 9 19 1 0 13 20 1 0 15 21 2 0 15 22 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001550 > SIGMA > R2500 > all trans-Retinal > 284.44 $$$$ 10 10 0 0 0 0 1 V2000 1.3862 -1.5332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5822 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 -0.6364 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7491 -0.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1682 1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 1.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2412 0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 -0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6603 -0.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 3 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00001747 > DiscoveryCPR > CPR1747 > CYCLOOCTANECARBALDEHYDE > 140.224 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 5.1640 -6.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 -5.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 -5.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8291 -6.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4936 -7.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 -7.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5634 -6.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1802 -7.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1420 -7.8698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0143 -7.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -7.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 -6.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 1 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 1 2 2 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 8 10 2 0 0 0 0 3 4 2 0 0 0 0 6 11 1 0 0 0 0 4 5 1 0 0 0 0 7 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00003256 > ALDRICH > F20602 > trans-3-(2-Furyl)acrolein > 122.12 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 0.3560 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0705 -0.2613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.2613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 -0.9733 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -0.6724 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7695 0.4507 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 2 1 1 0 0 0 1 3 2 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006961 > ALDRICH > T48003 > Tribromoacetaldehyde > 280.74 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.2660 1.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 0.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 0.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 1.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 -1.3832 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -0.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 1.7174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 0.6158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 -1.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 0.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 -0.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006965 > ALDRICH > 161160 > alpha-Bromocinnamaldehyde > 211.06 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 -0.9673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 -0.9673 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 1 6 1 0 3 7 1 0 5 8 2 0 2 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006966 > ALDRICH > M89803 > Mucochloric acid > 168.96 $$$$ 14 13 0 0 1 0 0 0 0 0 1 V2000 0.8792 -4.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -4.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -4.9958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0167 -4.5833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7292 -4.9958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4417 -4.5833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1542 -4.9958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8667 -4.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -4.9958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -5.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 -5.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -5.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -3.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -3.7583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 4 5 1 0 0 0 0 3 10 1 6 0 0 0 2 3 1 0 0 0 0 7 11 1 6 0 0 0 5 6 1 0 0 0 0 5 12 1 1 0 0 0 1 2 1 0 0 0 0 4 13 1 1 0 0 0 6 7 1 0 0 0 0 6 14 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006968 > SIGMA > G4375 > D-Glucoheptose > 210.18 $$$$ 9 8 0 0 1 0 0 0 0 0 1 V2000 2.1352 -3.2583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 -3.2521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6830 -3.5271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1934 -2.6293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 -3.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 -2.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 -4.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -3.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 1 0 0 0 4 8 1 6 0 0 0 6 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006970 > SIGMA > E7625 > D-(-)-Erythrose > 120.1 $$$$ 15 16 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9544 2.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 0.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8594 -2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8595 -2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006972 > ALDRICH > D204250 > Diphenylacetaldehyde > 196.24 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0714 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -1.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3523 -0.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 0.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 1.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006973 > ALDRICH > 241369 > 2-Phenylpropionaldehyde > 134.18 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2063 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.0284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 1.0284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 2 5 2 0 0 0 3 6 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006974 > ALDRICH > 133035 > Methacrolein > 70.09 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.5844 0.7488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2847 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5808 1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5844 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1449 0.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 0.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 1.4976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 0.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006975 > ALDRICH > 232548 > 3-Ethoxymethacrolein > 114.14 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 5.2083 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 -2.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -3.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2083 -2.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 -2.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6887 -3.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 -3.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 -3.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -3.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7315 -3.1269 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 7 8 2 0 0 0 0 3 4 2 0 0 0 0 8 9 1 0 0 0 0 1 2 2 0 0 0 0 9 10 2 0 0 0 0 2 5 1 0 0 0 0 10 11 1 0 0 0 0 7 1 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 1 6 1 0 0 0 0 3 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006976 > ALDRICH > 112275 > alpha-Methyl-trans-cinnamaldehyde > 146.19 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.3505 -0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 0.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0676 0.0101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006977 > ALDRICH > 192619 > Tiglic aldehyde > 84.12 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 2.1400 -1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8391 -1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4329 -1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 1.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 -1.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2878 -0.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7466 -1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4328 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2878 -1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4328 1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006981 > ALDRICH > 307963 > 2,6-Dimethyl-5-heptenal > 140.2 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.7192 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 1.2347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 3 7 2 0 7 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006982 > DiscoveryCPR > CPR6982 > 2-ETHYLCROTONALDEHYDE > 98.144 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -2.1434 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -0.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 6 8 2 0 0 0 5 9 1 0 0 0 9 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006987 > ALDRICH > E29109 > 2-Ethylhexanal > 128.21 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 5.1454 -3.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7315 -3.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0318 -2.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7228 -2.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0192 -3.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6192 -2.6274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6053 -3.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9056 -3.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4916 -3.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7920 -2.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -2.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 -2.5862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -3.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 -3.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2568 -3.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 0 0 0 2 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 1 11 1 0 0 0 0 3 6 1 0 0 0 0 11 12 2 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 5 7 1 0 0 0 0 13 14 2 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 7 8 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006988 > ALDRICH > 288993 > alpha-Amylcinnamaldehyde > 202.29 $$$$ 17 17 0 0 0 0 0 0 0 0 1 V2000 -1.7924 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7924 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3634 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3634 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 0.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 9 11 2 0 0 0 8 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 6 12 13 14 15 16 17 M SBL 1 1 12 M SMT 1 CH2(CH2)4CH3 M SBV 1 12 -5.7615 3.1467 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006989 > ALDRICH > 291285 > alpha-Hexylcinnamaldehyde > 216.32 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -3.6721 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0743 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2778 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 -1.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5769 -0.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5232 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4278 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2915 0.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2792 1.9137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006990 > ALDRICH > M86758 > 2-Methylundecanal > 184.32 $$$$ 10 10 0 0 0 0 0 0 0 0 1 V2000 1.1940 2.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 1.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 2.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5163 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 2.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -2.3355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3564 -1.2141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 -0.9573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 9 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006993 > ALDRICH > 107395 > Phenylacetaldehyde > 120.15 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 0.2070 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 1 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 6 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006995 > ALDRICH > P31000 > Phenylpropiolaldehyde > 130.14 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.6133 -0.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 -1.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 -1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 -0.5842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 -2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 -0.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 2.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 -2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 -1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 1.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 -2.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 2.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 16 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006996 > ALDRICH > P21951 > beta-Phenylcinnamaldehyde > 208.26 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -2.8535 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7133 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 -0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 -0.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 -0.6174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 0.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7133 0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 4 8 9 1 0 8 10 2 0 2 11 1 0 6 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006997 > ALDRICH > C83007 > Citral > 152.23 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.1932 -1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -0.5263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9825 -0.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 -1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 -1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1772 -0.3695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00006999 > ALDRICH > 305839 > 3-Dimethylaminoacrolein > 99.13 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.0700 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3537 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3567 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 2.0613 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 2.0613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 1 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007000 > ALDRICH > C80687 > trans-Cinnamaldehyde > 132.16 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 0.2070 0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 1.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 1.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 -0.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 -0.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.2532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 1.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 -1.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 1 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 4 1 0 0 0 3 10 1 0 0 0 3 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 12 13 M SBL 1 1 12 M SMT 1 OCH3 M SBV 1 12 -7.1070 4.4211 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007001 > ALDRICH > 289019 > 2-Methoxycinnamaldehyde, predominantly trans > 162.19 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.3724 -0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 -0.7993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7275 0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 -0.7993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1486 1.6301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1486 0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 0.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 -0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8162 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 -1.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 0.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 2 0 4 9 1 0 1 5 1 0 1 6 2 0 7 8 2 0 3 8 1 0 9 11 2 0 5 10 2 0 6 11 1 0 2 12 1 0 2 13 1 0 9 10 1 0 8 14 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007002 > SIGMA > D4506 > 4-(Dimethylamino)cinnamaldehyde > 175.23 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.9214 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 -0.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 0.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3325 -0.2203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 -0.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 0.4917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1163 -1.0144 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 1.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 1 5 1 0 0 0 1 6 1 0 0 0 2 7 1 0 0 0 3 8 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007003 > ALDRICH > 262668 > Crotonaldehyde, predominantly trans > 70.09 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.0215 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7234 -0.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 -0.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 -0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.5042 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 5 6 2 0 3 6 1 0 4 7 1 0 6 8 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007004 > ALDRICH > 180343 > trans,trans-2,4-Hexadienal > 96.13 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6453 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6534 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 -0.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 0.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5100 -0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007005 > ALDRICH > 180548 > 2,4-Heptadienal > 110.15 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 1.9167 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4583 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -3.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -2.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 -3.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -2.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -2.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -3.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4583 -2.1792 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -3.6458 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 -2.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 4 5 2 0 0 0 0 8 10 2 0 0 0 0 2 3 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 1 2 1 0 0 0 0 6 13 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 3 4 1 0 0 0 0 1 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007006 > ALDRICH > 180556 > trans,trans-2,4-Nonadienal > 138.21 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 1.4294 0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1371 0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5582 0.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6991 0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 0.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1172 0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5582 0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -0.6116 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 2 0 2 4 2 0 5 6 2 0 3 6 1 0 4 7 1 0 7 8 1 0 9 10 1 0 8 10 1 0 9 11 1 0 6 12 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007007 > ALDRICH > 180513 > trans,trans-2,4-Decadienal > 152.23 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.2070 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 -0.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 0.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8541 0.7120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 1.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8541 -1.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 1 5 1 0 1 6 1 0 4 7 1 0 4 8 2 0 6 9 1 0 9 10 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007008 > ALDRICH > 132659 > trans-2-Hexen-1-al > 98.14 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 4.9916 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0416 -3.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -2.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 -2.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -3.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -3.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 -2.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9774 -2.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 -3.3179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 -3.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 1 2 1 0 0 0 0 1 11 2 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 6 7 1 0 0 0 0 12 13 1 0 0 0 0 2 3 1 0 0 0 0 11 14 1 0 0 0 0 6 8 2 0 0 0 0 1 15 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007009 > ALDRICH > 294675 > trans-2,cis-6-Nonadienal > 138.21 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 4.9916 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0416 -3.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -2.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 -2.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -3.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -3.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 2 3 1 0 0 0 0 6 8 2 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007010 > ALDRICH > 324140 > trans-2-Heptenal > 112.17 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 4.9916 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0416 -3.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -2.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 -2.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -3.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -3.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 2 3 1 0 0 0 0 6 8 2 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007011 > ALDRICH > 269956 > trans-2-Octenal > 126.2 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 4.9916 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0083 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -3.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -3.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0416 -3.3208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5333 -2.4417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 -2.4417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0250 -3.9083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -3.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 -3.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 6 8 2 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 6 7 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007012 > ALDRICH > 255653 > trans-2-Nonenal > 140.22 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.6494 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8529 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8529 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7165 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7165 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007016 > ALDRICH > U2202 > Undecanal > 170.29 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.0039 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6017 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9006 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1994 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1995 -0.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5064 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4984 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3700 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3700 -0.5405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007017 > ALDRICH > D222003 > Dodecyl aldehyde > 184.32 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.6493 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2553 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8529 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1518 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1519 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0155 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0154 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007018 > ALDRICH > 269239 > Tridecanal > 198.34 $$$$ 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.4277 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.2091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 6 1 0 0 0 7 10 2 0 0 0 7 11 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007021 > ALDRICH > 393193 > Hydrocinnamaldehyde > 134.18 $$$$ 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.2141 -0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0846 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -0.6978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3846 -0.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3846 0.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007022 > ALDRICH > 277460 > 3-(Methylthio)propionaldehyde > 104.17 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.9173 -1.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 -1.3963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2924 0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2924 1.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3123 0.8136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8673 0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 0.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2373 1.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007024 > ALDRICH > 375624 > cis-4-Decenal > 154.25 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.5396 0.5654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 0.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 1.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 7 4 5 6 7 8 9 10 M SBL 1 1 3 M SMT 1 CH2(CH2)5CH3 M SBV 1 3 -1.0277 3.2259 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007029 > ALDRICH > O5608 > Octanal > 128.21 $$$$ 10 9 0 0 0 0 0 0 0 0 1 V2000 -0.6493 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6494 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9483 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2472 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4176 -0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4176 0.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007030 > ALDRICH > N30803 > Nonanal > 142.24 $$$$ 12 11 0 0 0 0 0 0 0 0 1 V2000 2.8492 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 -0.6159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 1 1 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007031 > FLUKA > 21400 > Decanal > 156.27 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -3.9296 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 -0.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 11 13 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007032 > ALDRICH > 132276 > Undecylenic aldehyde > 168.28 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.6172 -7.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -8.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -8.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -8.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0409 -7.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -6.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -6.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 -5.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0438 -4.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7571 -4.4137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -4.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 -6.8863 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.7542 -6.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4662 -7.2974 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 5 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 12 5 NO2 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 10 M SDI 1 4 6.6100 -7.2000 6.4000 -6.8400 M SMT 1 NO2 M SBV 1 10 -0.7200 -0.4100 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007188 > ALDRICH > N16207 > trans-2-Nitrocinnamaldehyde > 177.16 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 4.9008 -6.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 -7.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 -8.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3245 -7.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3245 -6.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 -6.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 -5.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3275 -5.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3275 -4.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0408 -3.8914 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 -3.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6141 -8.8391 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 6.3262 -9.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -9.2502 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 3 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 G 12 3 NO2 M CHG 2 12 1 14 -1 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 12 13 14 M SBL 1 1 10 M SDI 1 4 5.4000 -8.5600 5.8100 -8.5600 M SMT 1 NO2 M SBV 1 10 0.0000 0.8200 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00007379 > ALDRICH > 281670 > 4-Nitrocinnamaldehyde, predominantly trans > 177.16 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.1922 -2.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 -2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -2.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 -2.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8863 -2.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -1.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 -3.3333 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 -2.7354 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8863 -1.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009615 > ALDRICH > 269255 > trans-2-Pentenal > 84.12 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 5.3805 -3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7805 -3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 -4.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 -3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4197 -3.4958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 -2.5979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2773 -4.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2609 -3.1958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.7412 -3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -3.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -3.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2609 -2.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 -2.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 4 6 2 0 0 0 0 3 7 1 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 8 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00009789 > ALDRICH > 238805 > 2,4-Diethyl-2,6-heptadienal, mixture of isomers > 166.26 $$$$ 18 17 0 0 0 0 0 0 0 0 1 V2000 -3.8347 -0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8347 0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8347 0.7677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4423 0.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4394 -0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4394 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 0.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 -0.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 -0.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 4 7 1 0 1 5 1 0 2 6 1 0 7 10 1 0 5 8 1 0 6 9 1 0 10 13 1 0 8 11 1 0 9 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 12 16 1 0 11 17 1 0 4 18 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010124 > ALDRICH > 249084 > cis-11-Hexadecenal > 238.41 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.0717 -0.0007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 2 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 6 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010129 > ALDRICH > 256145 > 2-Ethylacrolein > 84.12 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -1.2521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 0.6101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 1.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 2 1 0 9 8 1 0 3 10 1 0 10 11 1 0 10 12 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010283 > ALDRICH > 275255 > 2,5-Dimethoxy-3-tetrahydrofurancarboxaldehyde, mixture of isomers > 160.17 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.4289 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6173 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 4 6 2 0 0 0 2 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010291 > ALDRICH > 304077 > 3-Methylcrotonaldehyde > 84.12 $$$$ 12 12 0 0 0 0 0 0 0 0 1 V2000 4.1825 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 -3.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 -4.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 -3.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 -3.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7021 -2.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 -2.9021 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2591 -3.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7787 -2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2984 -3.2010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7413 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7787 -2.3031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 7 11 1 0 0 0 0 9 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010698 > ALDRICH > 289027 > 3-Phenylbutyraldehyde > 148.2 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.2989 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 0.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -3.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 -1.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 3.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1624 0.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 6 8 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00010699 > ALDRICH > 290971 > 2,2-Dimethyl-4-pentenal > 112.17 $$$$ 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.7788 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7788 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3621 -0.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3621 -1.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 0.6202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 6 8 1 0 1 9 1 0 1 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00012057 > ALDRICH > 264679 > 2,6,6-Trimethyl-1-cyclohexene-1-acetaldehyde > 166.26 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 0.3871 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6058 -0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5907 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5989 -0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8896 0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8978 0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7614 -0.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7614 -0.7663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014678 > FLUKA > 00301 > 2,4-Dodecadienal > 180.29 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 4.9409 -3.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9800 -3.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4605 -3.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4996 -3.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0192 -3.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5387 -3.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0583 -3.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0569 -2.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0192 -2.4283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5387 -3.9241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4214 -3.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 -3.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 -3.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5636 -3.3242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 4 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 8 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 11 1 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 7 14 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014679 > FLUKA > 30658 > trans-2-Decenal > 154.25 $$$$ 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.4253 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4282 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 0.6173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8548 -0.2106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -0.6145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 4 8 1 0 1 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 6 13 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014681 > FLUKA > 82934 > 7-Hydroxycitronellal > 172.26 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.4039 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 -0.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4039 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.7821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 0.4556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 4 7 1 0 2 5 1 0 1 6 1 0 5 7 1 0 6 8 1 0 4 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00014682 > FLUKA > 00931 > cis-4-Hepten-1-al > 112.17 $$$$ 14 13 0 0 0 0 0 0 0 0 1 V2000 4.3448 -3.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9448 -3.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4332 -3.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9528 -3.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4724 -3.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9920 -3.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5116 -3.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0312 -3.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5508 -3.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 -3.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3993 -3.3762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2448 -2.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 -2.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0312 -2.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 7 6 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 1 1 0 0 0 0 11 10 1 0 0 0 0 2 12 1 0 0 0 0 1 13 1 0 0 0 0 8 14 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015571 > ALDRICH > 547212 > cis-7-Decenal > 154.25 $$$$ 15 14 0 0 0 0 0 0 0 0 1 V2000 4.0704 -3.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 -3.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 -2.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 -3.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9074 -3.9088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0579 -3.9490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4037 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -3.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4429 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 -3.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4822 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0018 -3.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5214 -3.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0410 -3.3002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5214 -2.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 7 2 1 0 0 0 0 8 7 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 13 15 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00015577 > ALDRICH > 547220 > cis-8-Undecenal > 168.28 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 4.8901 -3.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8901 -3.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4115 -4.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 -3.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 -3.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4115 -2.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3808 -2.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8489 -2.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1489 -3.5134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0927 -2.4949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3686 -2.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8882 -2.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3686 -2.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3722 -4.1404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8901 -4.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 7 10 1 0 0 0 0 5 7 1 0 0 0 0 11 8 1 0 0 0 0 12 11 1 0 0 0 0 11 13 2 0 0 0 0 2 14 1 0 0 0 0 1 2 2 0 0 0 0 14 15 1 0 0 0 0 G 14 2 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 13 M SMT 1 OCH3 M SBV 1 13 0.5100 0.2900 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00017343 > DiscoveryCPR > CPS7343 > 4-METHOXYCINNAMALDEHYDE > 162.187 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.7847 0.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -0.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 0.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 2.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 2.6041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -1.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -1.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 -1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 -2.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 -1.9309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 2.6025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 3 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 7 16 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00019423 > FLUKA > 95594 > 4-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carboxaldehyde > 210.31 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.4314 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8554 0.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -0.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 1.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 2 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 5 1 0 0 0 11 10 1 0 0 0 12 11 1 0 0 0 13 12 1 0 0 0 11 14 1 0 0 0 12 15 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00024160 > ALDRICH > W274305 > 2-Methyl-3-(p-isopropylphenyl)propionaldehyde > 190.288 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.1434 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 2 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 2 8 1 0 0 0 6 9 2 0 0 0 5 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 10 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036615 > DiscoveryCPR > CPU6615 > 5-METHYL-2-PHENYL-2-HEXENAL > 188.268 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 -1.3029 -1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 1.3068 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1664 -2.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 -1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 2.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -2.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 5 7 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00036622 > ALDRICH > W337404 > 3-(Methylthio)butanal > 118.199 $$$$ 17 16 0 0 0 0 0 0 0 0 1 V2000 7.9250 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2083 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3542 -3.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6375 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5250 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2083 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6375 -2.2417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 1 8 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 3 1 0 0 0 0 12 2 1 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 3 1 0 0 0 0 16 2 1 0 0 0 0 17 8 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038089 > FLUKA > 46188 > Farnesal > 220.35 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.3424 -1.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0672 -0.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 -0.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 -0.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 -1.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 1.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 1.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 4 8 1 0 2 5 1 0 1 6 1 0 1 7 1 0 8 10 1 0 5 9 1 0 9 10 1 0 10 11 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00038090 > SIGMA > C2513 > (+/-)-Citronellal > 154.25 $$$$ 12 11 0 0 0 0 1 V2000 -1.7828 -0.3798 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 -0.1816 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1802 0.6192 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7838 -0.9825 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1811 0.0165 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3793 0.8174 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -0.7843 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 0.2147 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4215 1.0155 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 -0.5862 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4206 0.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -0.1816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00039731 > DiscoveryCPR > CPU9731 > HEPTAFLUOROBUTYRALDEHYDE > 198.037 $$$$ 15 16 0 0 1 0 0 0 0 0 1 V2000 3.7615 -7.3533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0164 -6.5686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8369 -6.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3436 -6.0869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 -7.3533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4316 -7.8365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1001 -7.3450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6863 -6.5686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8974 -6.3138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2844 -6.8701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8864 -7.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 -8.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 -5.5089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 -8.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -7.9348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 6 0 0 0 6 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 9 13 1 0 0 0 0 5 14 1 1 0 0 0 1 2 1 0 0 0 0 14 15 1 0 0 0 0 G 14 5 OCH3 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 14 15 M SBL 1 1 14 M SDI 1 4 2.4400 -7.6700 2.7700 -7.9100 M SMT 1 OCH3 M SBV 1 14 0.4800 0.6700 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00042763 > FLUKA > 59538 > 1,2-O-Isopropylidene-3-O-methyl-alpha-D-xylopentodialdofuranose-(1,4) > 202.2 $$$$ 25 23 0 0 0 0 0 0 0 0 1 V2000 -3.5646 -0.1789 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9891 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 0.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 0.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8142 0.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 -0.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 -0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -1.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 0.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9306 0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5061 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3058 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1536 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9533 -0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5288 -1.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3285 -0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -0.0787 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7561 0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4706 -0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1851 0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 -0.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3285 -0.0787 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6140 1.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 19 18 1 0 0 0 20 19 2 0 0 0 21 20 1 0 0 0 22 21 2 0 0 0 23 22 1 0 0 0 24 23 1 0 0 0 23 25 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043225 > FLUKA > 49350 > Tetrabutylammonium glutaconaldehyde enolate > 357.57 $$$$ 23 21 0 0 0 0 0 0 0 0 1 V2000 -2.5279 -0.0011 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9523 0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 -0.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 -0.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0942 0.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8938 0.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4694 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2690 0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1169 -0.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 -0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4921 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2918 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 -0.5025 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 -0.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5773 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2918 -0.5025 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1483 0.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 1 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 1 10 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 14 1 1 0 0 0 19 18 1 0 0 0 20 19 1 0 0 0 21 20 2 0 0 0 22 21 1 0 0 0 19 23 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043410 > FLUKA > 63287 > Malondialdehyde tetrabutylammonium salt > 313.52 $$$$ 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.4967 0.2049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 -0.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 0.2049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 -1.0299 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 1.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 1.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 2 9 1 0 3 10 1 0 5 11 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00043412 > FLUKA > 68259 > Ethyl 3-methyl-4-oxocrotonate > 142.15 $$$$ 16 16 0 0 0 0 0 0 0 0 1 V2000 5.7130 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7130 -2.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4263 -2.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1367 -2.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1367 -1.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4263 -1.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8500 -1.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 -1.5037 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2798 -1.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5663 -2.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9960 -1.5037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2791 -0.2717 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 -2.7412 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4106 -3.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2874 -3.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 1 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 2 13 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 G 13 2 t-Bu M STY 1 1 SUP M SLB 1 1 1 M SAL 1 4 13 14 15 16 M SBL 1 1 10 M SDI 1 4 5.1200 -2.4200 5.3300 -2.7700 M SMT 1 t-Bu M SBV 1 10 0.7200 0.4100 M SDS EXP 1 1 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00047655 > DiscoveryCPR > CPV7655 > 3-(4-TERT-BUTYLPHENYL)ISOBUTYRALDEHYDE > 204.31 $$$$ 10 10 0 0 0 1 V2000 -0.5069 -0.3379 0.0000 C 0 0 0 0 0 0 0 0 0 -0.0448 0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0.4138 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 -1.9276 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 1.3655 1.2552 0.0000 C 0 0 0 0 0 0 0 0 0 1.8241 -1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 -2.8621 0.4724 0.0000 C 0 0 0 0 0 0 0 0 0 2.3069 0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 -4.2828 0.2103 0.0000 O 0 0 0 0 0 0 0 0 0 3.7207 0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 4 1 0 0 0 2 5 2 0 0 0 3 6 1 0 0 0 4 7 1 0 0 0 5 8 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 6 8 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00047658 > DiscoveryCPR > CPV7658 > P-METHYLPHENYLACETALDEHYDE > 134.177 $$$$ 30 33 0 0 1 0 0 0 0 0 1 V2000 4.0125 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -4.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0125 -4.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5312 -4.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5312 -3.6917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9708 -4.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0499 -4.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -4.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -3.6917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0499 -3.3917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0812 -3.3917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0812 -2.8001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5667 -2.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0499 -2.8001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6458 -3.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -3.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -2.6209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5312 -2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -3.0979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -3.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0499 -3.9938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1654 -2.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6849 -2.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2045 -2.3209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1654 -1.7230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1452 -2.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6624 -1.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6921 -1.9638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -3.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 1 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 6 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 13 18 1 0 0 0 0 15 19 1 1 0 0 0 10 20 1 1 0 0 0 12 21 1 6 0 0 0 11 22 1 6 0 0 0 18 23 1 1 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 23 26 2 0 0 0 0 13 27 1 1 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 6 30 1 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051136 > SIGMA > A9477 > Aldosterone > 360.44 $$$$ 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.2079 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2079 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 -1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 -1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7789 -0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4934 0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 -0.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 1.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 1.4423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 1 1 0 0 0 7 5 1 0 0 0 8 7 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 9 13 2 0 0 0 9 14 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00051834 > DiscoveryCPR > CPW1834 > 4-METHYL-2-PHENYL-2-PENTENAL > 174.242 $$$$ 8 6 0 0 0 0 0 0 0 0 1 V2000 0.3904 1.0504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.8029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3003 1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 0.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 3.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 2.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 0.8256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4633 -3.8362 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063509 > SIGMA > B3650 > Betaine aldehyde chloride > 137.61 $$$$ 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.4125 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 -0.9673 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 0.7365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 -0.9673 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 1 6 1 0 3 7 1 0 5 8 2 0 2 9 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00063745 > ALDRICH > M89625 > Mucobromic acid > 257.86 $$$$ 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.2507 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 0.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -1.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 -0.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 1.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 -0.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 0.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 4 1 1 0 0 2 5 1 0 0 0 2 6 1 6 0 0 3 7 1 0 0 0 5 8 2 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064377 > SIGMA > E0758 > L(+)-Erythrose > 120.1 $$$$ 7 6 0 0 1 0 0 0 0 0 1 V2000 7.5125 -6.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 -6.2708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9542 -5.4000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 -6.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2042 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -7.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 1 0 0 0 5 6 1 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064378 > FLUKA > 49800 > D-(+)-Glyceraldehyde > 90.08 $$$$ 7 6 0 0 0 0 0 0 0 0 1 V2000 1.5384 -0.2214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.2214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5384 -0.2214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7678 0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 1.1824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 5 6 1 0 0 0 3 6 1 0 0 0 2 7 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00064379 > ALDRICH > G4802 > DL-Glyceraldehyde, dimer > 180.16 $$$$ 28 27 0 0 1 0 0 0 0 0 1 V2000 -4.2868 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.2062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 1 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 6 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 1 0 0 11 10 1 0 0 0 12 11 1 0 0 0 2 13 2 0 0 0 5 14 2 0 0 0 8 15 2 0 0 0 11 16 2 0 0 0 4 17 1 0 0 0 10 18 1 0 0 0 7 19 1 0 0 0 17 20 1 0 0 0 19 21 1 0 0 0 20 22 1 0 0 0 21 23 1 0 0 0 20 24 1 0 0 0 21 25 1 0 0 0 18 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00065505 > SIGMA > A6185 > Calpain Inhibitor I > 383.53 $$$$ 12 11 0 0 1 0 0 0 0 0 1 V2000 5.2542 -7.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -7.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -4.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6833 -5.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -6.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -8.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -8.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -5.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -5.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -5.4458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2375 -4.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -5.8583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 5 2 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 10 1 0 0 0 0 9 5 1 0 0 0 0 10 9 1 0 0 0 0 10 11 1 1 0 0 0 12 4 1 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00067089 > ALDRICH > 343641 > (R)-(+)-Citronellal > 154.25 $$$$ 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.5086 0.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5086 -0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 -0.4355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 0.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 0.8020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 -0.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 -0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 1.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2884 1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0121 -0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 0.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 0.6473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 1.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 7 10 1 0 9 11 1 0 9 12 1 0 8 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00071813 > ALDRICH > 550817 > 2-(1,3,3-Trimethylindolin-2-ylidene)acetaldehyde > 201.26 $$$$ 23 23 0 0 0 0 0 0 0 0 1 V2000 -3.9296 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 0.4139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 1.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 -1.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 -1.2318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9271 -1.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7985 0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 7 5 1 0 8 7 2 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 9 16 1 0 13 17 1 0 4 18 1 0 14 19 1 0 19 20 2 0 19 21 1 0 6 22 1 0 6 23 1 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00074858 > SIGMA > R6256 > 13-cis-Retinal > 284.44 $$$$ 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.9796 0.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 -0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9796 2.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 -0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5795 0.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 2.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 -2.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 0.1801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 -2.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 -0.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 -2.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 -2.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 -2.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2797 -2.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5795 -1.9414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > (C) 2008 SIGMA-ALDRICH CO. > MFCD00075132 > ALDRICH > 338494 > trans-4-(Diethylamino)cinnamaldehyde > 203.28 $$$$ 9 8 0 0 0 0 0 0 0 0 1 V2000 2.8151 -2.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 -2.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8543 -2.4938 0.0000 H 0 0