HMDB0038417 RDKit 3D Glucobrassicanapin 45 45 0 0 0 0 0 0 0 0999 V2000 3.5819 3.0383 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1273 2.0984 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5300 0.7687 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 0.7118 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 -0.6859 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 -0.9904 1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1334 -1.7917 1.6534 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 -2.2968 1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -3.8000 0.2719 S 0 0 0 0 0 6 0 0 0 0 0 0 4.5376 -3.7810 -0.6273 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -4.1449 -0.5748 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4799 -5.0185 1.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -0.3144 1.8110 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 0.4020 0.5974 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2562 1.0813 1.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1214 1.4236 0.1777 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9831 2.6118 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 3.6843 0.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9622 0.1841 -0.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2380 0.0569 -1.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1253 -1.0431 0.2826 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1105 -1.2114 1.6509 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7277 -0.7399 -0.2458 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8449 -0.4177 -1.5843 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 4.0215 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 2.8596 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 2.2707 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1878 -0.0341 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 0.4487 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 0.8891 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 1.4805 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 -1.3685 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7934 -0.7703 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3468 -5.4915 1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 1.1465 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 1.6428 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 2.8246 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 2.3779 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5883 3.8836 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 0.2406 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4239 -0.8972 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5317 -1.9191 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 -0.5626 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 -1.6737 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 -1.1947 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 6 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 14 1 0 1 25 1 0 1 26 1 0 2 27 1 0 3 28 1 0 3 29 1 0 4 30 1 0 4 31 1 0 5 32 1 0 5 33 1 0 12 34 1 0 14 35 1 6 16 36 1 6 17 37 1 0 17 38 1 0 18 39 1 0 19 40 1 1 20 41 1 0 21 42 1 6 22 43 1 0 23 44 1 6 24 45 1 0 M END