HMDB0030243 RDKit 3D Glucobrassicin 49 51 0 0 0 0 0 0 0 0999 V2000 4.7143 3.0864 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 3.1589 0.6939 S 0 0 0 0 0 6 0 0 0 0 0 0 4.4795 3.3169 1.9689 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 4.5245 0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 1.7374 0.7049 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 1.7846 1.4173 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 1.3145 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 0.7211 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8475 0.5003 -1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 1.3014 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6396 0.8059 -2.3198 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8903 -0.2935 -1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9703 -1.1481 -1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9275 -2.2193 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 -2.4319 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 -1.5799 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.4964 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0243 1.4116 1.8701 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3422 0.6750 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 -0.6736 0.7474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -1.3595 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6385 -2.8396 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 -3.1726 -0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3599 -1.1105 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9880 -1.1076 -1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7047 0.1548 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0661 1.1382 -0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 0.7437 1.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 -0.0115 2.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 5.0488 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1258 1.3693 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 -0.2375 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 2.1946 -2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3069 1.2060 -3.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8506 -1.0284 -2.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7633 -2.9251 -0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 -3.2882 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 -1.7492 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4645 1.1846 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 -1.1107 -1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 -3.4556 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 -3.1758 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 -2.6257 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8523 -1.9580 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8484 -0.2615 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6156 0.0205 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 2.0069 0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 1.7831 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 -0.9292 2.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 7 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 17 9 1 0 28 19 1 0 17 12 1 0 4 30 1 0 8 31 1 0 8 32 1 0 10 33 1 0 11 34 1 0 13 35 1 0 14 36 1 0 15 37 1 0 16 38 1 0 19 39 1 0 21 40 1 0 22 41 1 0 22 42 1 0 23 43 1 0 24 44 1 0 25 45 1 0 26 46 1 0 27 47 1 0 28 48 1 0 29 49 1 0 M END