HMDB0304243 RDKit 3D 7-methylthioheptyldesulfoglucosinolate 53 53 0 0 0 0 0 0 0 0999 V2000 7.3017 -0.5283 -2.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5484 -0.7533 -2.6894 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 -1.5025 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6595 -0.5556 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0026 0.7242 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 0.4977 -0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 -0.1505 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 0.7555 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0002 0.0614 2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3876 -0.1320 1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -1.3052 1.9326 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1142 -2.3775 2.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 1.2679 1.5211 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 0.7171 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 -0.0373 -0.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 -0.5943 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 -1.8168 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 -2.7523 -0.5712 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9890 0.5075 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2754 1.0560 -2.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2154 1.5231 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8548 2.6600 -0.3151 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9279 1.9022 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 2.8637 0.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 0.4733 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8863 -0.5566 -3.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7250 -1.2727 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 -2.4672 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 -1.7890 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7202 -0.4073 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1321 -0.9868 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5809 1.2163 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0794 1.4970 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -0.1670 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 1.4569 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 -1.1566 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7427 -0.2313 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 1.7217 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 0.9107 1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 -0.9143 2.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0951 0.6453 3.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 -3.3001 2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4983 0.0456 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5823 -0.8728 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6477 -1.6311 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1108 -2.2439 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 -3.6680 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9860 0.1296 -1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7766 1.0401 -2.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8276 0.9823 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5681 3.4484 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 2.2944 1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 3.7724 0.4739 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 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 10 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 1 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 6 34 1 0 6 35 1 0 7 36 1 0 7 37 1 0 8 38 1 0 8 39 1 0 9 40 1 0 9 41 1 0 12 42 1 0 14 43 1 0 16 44 1 0 17 45 1 0 17 46 1 0 18 47 1 0 19 48 1 0 20 49 1 0 21 50 1 0 22 51 1 0 23 52 1 0 24 53 1 0 M END