HMDB0029401 RDKit 3D Ochratoxin B 46 48 0 0 0 0 0 0 0 0999 V2000 5.3921 0.6005 -1.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2957 0.8805 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 1.9271 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 1.3994 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 2.2879 -0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5462 1.8046 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2816 0.4787 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 -0.0651 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0945 0.8118 -1.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 -1.3010 -0.4528 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 -1.9194 -0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 -1.9373 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3421 -0.5568 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5165 0.1568 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6461 1.4231 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 2.0281 2.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 1.3043 2.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3360 0.0232 2.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 -3.3526 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 -3.8911 -1.2314 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -4.0649 -1.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 -0.4293 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9959 -1.7316 -0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 0.0543 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 -0.8358 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -2.0289 0.4188 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 -0.2837 0.2599 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6674 -0.4698 -2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 0.8659 -2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1891 1.2839 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2553 1.2845 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3696 2.2673 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 2.7711 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 3.3343 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 2.4590 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 1.3318 -1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 -1.4304 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5137 -2.5581 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 -2.4767 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2970 -0.3453 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5515 1.9759 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7088 3.0173 2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6648 1.7343 3.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -0.5550 2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 -4.7383 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -2.5346 0.2283 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 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 11 19 1 0 19 20 2 0 19 21 1 0 7 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 25 27 1 0 27 2 1 0 24 4 1 0 18 13 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 0 3 32 1 0 3 33 1 0 5 34 1 0 6 35 1 0 9 36 1 0 11 37 1 0 12 38 1 0 12 39 1 0 14 40 1 0 15 41 1 0 16 42 1 0 17 43 1 0 18 44 1 0 21 45 1 0 23 46 1 0 M END