HMDB0038384 RDKit 3D Neoglucobrassicin 53 55 0 0 0 0 0 0 0 0999 V2000 5.9812 1.7169 -2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 1.5888 -2.6405 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6413 1.0034 -1.9235 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 1.4185 -1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6896 0.5413 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2806 0.6180 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 1.1062 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 1.5947 1.4716 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 1.6915 1.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 3.0434 1.3465 S 0 0 0 0 0 6 0 0 0 0 0 0 2.7459 4.1603 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 2.7361 0.9004 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 3.4537 2.9548 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 1.0421 1.4068 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8011 0.1843 0.3544 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1285 0.3265 0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 -0.3001 -0.1223 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3408 0.2444 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1399 -0.3683 -0.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8939 -1.7859 0.2166 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9518 -2.5394 -0.9447 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 -2.0673 0.9821 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6762 -1.6290 2.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -1.3000 0.2341 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5898 -1.7284 -1.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 -0.4305 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 -1.5594 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5463 -2.4171 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -2.1176 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8675 -0.9981 -0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8255 -0.1428 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6815 1.0356 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3628 2.7501 -2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1036 1.5562 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 2.3137 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 -0.3447 -0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 1.3498 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 3.3160 3.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 0.6263 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5751 -0.1033 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6980 0.0525 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2783 1.3340 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5412 0.2806 -1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7416 -1.9878 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3182 -3.3029 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3699 -3.1491 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 -1.6070 2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5303 -1.5675 0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4226 -0.9923 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5301 -1.7680 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -3.3035 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6228 -2.7776 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8381 -0.7976 -1.4306 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 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 7 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 5 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 3 1 0 24 15 1 0 31 26 1 0 1 32 1 0 1 33 1 0 1 34 1 0 4 35 1 0 6 36 1 0 6 37 1 0 13 38 1 0 15 39 1 6 17 40 1 6 18 41 1 0 18 42 1 0 19 43 1 0 20 44 1 1 21 45 1 0 22 46 1 1 23 47 1 0 24 48 1 1 25 49 1 0 27 50 1 0 28 51 1 0 29 52 1 0 30 53 1 0 M END