HMDB0033444 RDKit 3D 15-Acetyl-4-deoxynivalenol 46 49 0 0 0 0 0 0 0 0999 V2000 4.0996 -2.6816 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 -1.6703 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -1.2245 1.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0705 -1.1820 0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 -0.2139 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 0.1724 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6836 1.2164 0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 2.5135 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 2.9308 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5513 4.2548 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 2.0793 -1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7592 2.4757 -2.1434 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 0.7638 -1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8566 0.9849 -2.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 1.4565 0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7031 0.3535 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7414 -0.5129 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 0.2655 2.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 -1.3287 1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 -1.0184 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 -2.2555 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 -0.6123 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 -1.1816 -2.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 -1.8311 -0.8981 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 -3.6905 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 -2.7546 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1882 -2.4994 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 0.6866 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1102 -0.6272 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 0.8232 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 3.1462 1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 4.7544 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 4.1139 0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 4.9342 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 0.0444 -1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8501 1.8004 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7099 0.6621 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6745 -1.1369 1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3508 -0.1492 3.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 -1.1986 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 -2.4070 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5041 -2.1013 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -2.7571 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 -2.9665 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 -1.7832 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 -0.6486 -2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 7 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 13 6 1 0 22 16 1 0 20 6 1 0 24 22 1 0 1 25 1 0 1 26 1 0 1 27 1 0 5 28 1 0 5 29 1 0 7 30 1 0 8 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 13 35 1 0 14 36 1 0 16 37 1 0 17 38 1 0 18 39 1 0 19 40 1 0 19 41 1 0 21 42 1 0 21 43 1 0 21 44 1 0 23 45 1 0 23 46 1 0 M END