HMDB0036355 RDKit 3D 3-Methylpentyl glucosinolate 50 50 0 0 0 0 0 0 0 0999 V2000 -4.6217 -2.5226 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0511 -1.0717 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1615 -0.2014 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1949 -0.6220 1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 -0.0783 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 0.8062 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5498 0.9544 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1232 2.1277 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 3.2736 0.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 4.1743 -1.0456 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.7285 3.4163 -2.3193 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9229 4.6383 -0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 5.5651 -1.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4052 -0.5391 0.0584 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 -0.1560 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 0.5173 0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0249 0.1754 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0263 0.9374 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 2.3022 -0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3456 -1.2806 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7198 -1.7316 1.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2654 -2.1640 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 -3.3700 -0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 -1.4320 -1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 -2.2354 -1.5536 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4578 -3.1862 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4242 -2.8470 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 -2.6958 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 -1.0184 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1011 -0.6914 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 0.8308 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 -0.7261 2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -1.5800 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 0.2120 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2646 -1.0827 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8149 0.2978 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8861 0.3990 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 1.7827 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 5.5960 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 0.5481 -1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2546 0.5699 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8903 0.6507 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0644 0.6470 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 2.7645 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 -1.4559 0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4056 -1.1078 2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -2.3675 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -4.1001 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 -1.3046 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 -1.6181 -2.1354 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 3 5 1 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 24 15 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 29 1 0 2 30 1 0 3 31 1 0 4 32 1 0 4 33 1 0 4 34 1 0 5 35 1 0 5 36 1 0 6 37 1 0 6 38 1 0 13 39 1 0 15 40 1 0 17 41 1 0 18 42 1 0 18 43 1 0 19 44 1 0 20 45 1 0 21 46 1 0 22 47 1 0 23 48 1 0 24 49 1 0 25 50 1 0 M END