HMDB0037512 RDKit 3D C.I. Food Brown 3 62 66 0 0 0 0 0 0 0 0999 V2000 9.5850 1.6589 1.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4016 2.1793 1.8492 S 0 0 0 0 0 6 0 0 0 0 0 0 8.4647 1.8376 3.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4067 3.8676 1.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9204 1.5737 1.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9643 2.3905 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 1.8371 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 0.4768 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4373 -0.1269 -0.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 0.0069 -0.0775 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 -0.6520 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 -1.4395 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 -2.0786 -2.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 -2.9264 -3.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7817 -2.9082 -3.9718 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 -1.9436 -1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 -2.5922 -2.5273 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -1.1551 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 -1.0166 -0.2383 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 -0.5452 -0.8378 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7992 -0.4019 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5891 -1.4331 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8676 -1.2249 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3665 0.0605 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9735 0.3598 1.2995 S 0 0 0 0 0 6 0 0 0 0 0 0 -8.9205 1.2333 2.5236 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6325 -0.9528 1.6448 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9432 1.1111 0.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5908 1.1079 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0786 2.3966 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3227 3.4832 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0507 3.2601 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5915 1.9712 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3210 0.8767 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 -0.5294 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 0.2426 0.9366 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5496 -0.3410 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3927 -1.7130 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3347 -2.5430 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4632 -1.9942 1.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6643 -0.6262 1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7117 0.2120 1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5806 4.0461 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1649 3.4589 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 2.5124 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -1.5606 -2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 -3.9525 -3.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1308 -2.4265 -4.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 -3.3899 -3.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9938 -2.4785 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2287 -2.4281 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5071 -2.0153 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2174 0.4180 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0745 2.6130 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6914 4.4920 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4253 4.0823 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 1.8011 -1.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 0.3635 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.1126 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1505 -3.6055 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2377 -2.6111 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5806 -0.2063 2.1315 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 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 24 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 18 35 2 0 35 36 1 0 8 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 5 1 0 35 11 1 0 42 37 1 0 34 21 1 0 34 29 1 0 4 43 1 0 6 44 1 0 7 45 1 0 12 46 1 0 14 47 1 0 14 48 1 0 15 49 1 0 17 50 1 0 22 51 1 0 23 52 1 0 28 53 1 0 30 54 1 0 31 55 1 0 32 56 1 0 33 57 1 0 36 58 1 0 38 59 1 0 39 60 1 0 40 61 1 0 41 62 1 0 M END