HMDB0004304 RDKit 3D Nivalenol 42 45 0 0 0 0 0 0 0 0999 V2000 4.5054 0.4841 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 0.2658 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 1.2474 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 1.0114 -0.3244 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2393 0.8808 -1.6245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 0.5979 -1.7762 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9745 1.5030 -0.9082 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5734 2.8056 -0.9139 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9176 0.8340 0.4483 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2593 0.4502 0.7244 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -0.4356 0.2985 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6899 -1.5510 1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4095 -0.7118 -1.1574 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7406 -1.3220 -1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 -1.8980 -1.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 -0.2441 0.4992 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7716 0.0330 1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 1.1093 2.5194 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 -1.4305 -0.0787 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0753 -2.5555 0.6673 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 -1.0862 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3302 -2.0491 -0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8172 0.1266 -1.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7665 1.5560 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0357 -0.1433 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 2.2623 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2457 1.8567 0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3521 0.6872 -2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9764 1.4486 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 3.4656 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6428 1.4949 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8988 0.9444 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 -2.5112 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7669 -1.3210 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 -1.7041 2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 -0.9019 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3462 -1.7615 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 0.2879 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 -0.8392 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6484 1.3188 3.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6719 -1.6459 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 -2.5597 1.5067 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 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 1 11 13 1 0 13 14 1 0 14 15 1 0 11 16 1 0 16 17 1 1 17 18 1 0 16 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 21 2 1 0 16 4 1 0 13 6 1 0 13 15 1 6 1 23 1 0 1 24 1 0 1 25 1 0 3 26 1 0 4 27 1 1 6 28 1 6 7 29 1 6 8 30 1 0 9 31 1 1 10 32 1 0 12 33 1 0 12 34 1 0 12 35 1 0 14 36 1 0 14 37 1 0 17 38 1 0 17 39 1 0 18 40 1 0 19 41 1 6 20 42 1 0 M END