HMDB0303668 RDKit 3D 4-Methoxyglucobrassicin 53 55 0 0 0 0 0 0 0 0999 V2000 -2.7420 -2.5724 -1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 -1.4700 -1.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 -0.6812 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 -0.9115 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9892 -0.1126 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7463 0.9596 0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 1.2177 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9807 2.1908 1.4017 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 2.0173 1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2892 0.9200 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 0.3366 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3651 0.6613 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 1.3740 -1.5288 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 1.7385 -2.7822 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 3.3089 -3.2515 S 0 0 0 0 0 6 0 0 0 0 0 0 1.1972 3.5501 -3.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 3.6174 -4.6428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 4.4617 -2.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 0.1232 -1.2482 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 -0.8599 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 -0.0094 1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2401 -0.3714 2.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -1.1075 3.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 -1.3911 4.0526 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4222 -1.1390 1.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5843 -0.7787 2.1901 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5347 -0.8371 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 -1.3574 -0.5159 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2849 -1.4623 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 -1.3851 -1.9665 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4232 0.4002 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 -3.1252 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8826 -3.2846 -1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 -2.2435 -2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1421 -1.7415 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9877 -0.3592 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5929 1.5617 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5315 2.9467 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9639 2.6162 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 -0.7694 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 0.7060 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 4.0905 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 -1.6743 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 0.5863 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9991 -0.4337 3.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 -2.0469 2.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 -0.5088 4.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 -2.2519 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3452 -0.8214 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4465 0.2578 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -0.8798 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -2.5589 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 -0.4967 -2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 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 1 0 15 16 2 0 15 17 2 0 15 18 1 0 12 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 10 31 1 0 31 3 1 0 31 7 2 0 29 20 1 0 1 32 1 0 1 33 1 0 1 34 1 0 4 35 1 0 5 36 1 0 6 37 1 0 8 38 1 0 9 39 1 0 11 40 1 0 11 41 1 0 18 42 1 0 20 43 1 0 22 44 1 0 23 45 1 0 23 46 1 0 24 47 1 0 25 48 1 0 26 49 1 0 27 50 1 0 28 51 1 0 29 52 1 0 30 53 1 0 M END