HMDB0036550 RDKit 3D 3-Ketoapotrichothecene 40 42 0 0 0 0 0 0 0 0999 V2000 3.5187 0.2941 1.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 0.2719 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 1.2376 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 1.2642 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 1.8224 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 0.7757 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 1.1815 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 1.4920 -1.0814 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 0.5317 1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1257 -0.9424 2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -1.5767 3.0302 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 -1.4791 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 -0.4620 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 -1.0475 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2951 -0.0591 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1751 0.1532 -2.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -1.0542 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 -0.8378 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 0.5347 2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0342 -0.6805 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 1.0356 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6591 2.0514 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 1.9692 -1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9219 2.1346 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4541 0.4539 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8784 2.0774 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 0.9041 2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2474 1.0283 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 -1.7135 0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 -2.4489 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 -0.4668 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8852 -1.2066 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 -2.0494 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 0.9412 -2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 0.4534 -3.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 -0.8381 -2.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7952 -1.1861 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 -2.0752 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 -1.7649 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 -0.7193 -0.8617 H 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 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 2 1 0 15 4 1 0 13 6 1 0 1 19 1 0 1 20 1 0 1 21 1 0 3 22 1 0 4 23 1 0 7 24 1 0 7 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 12 29 1 0 12 30 1 0 14 31 1 0 14 32 1 0 14 33 1 0 16 34 1 0 16 35 1 0 16 36 1 0 17 37 1 0 17 38 1 0 18 39 1 0 18 40 1 0 M END