HMDB0304242 RDKit 3D 7-methylthioheptyl glucosinolate 57 57 0 0 0 0 0 0 0 0999 V2000 7.8908 -1.9446 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2838 -1.4941 -0.5307 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1697 -0.0661 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 -0.4059 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9844 0.7697 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 1.2824 -1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 0.2536 -1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6015 -0.2270 -1.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 0.9206 -0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 0.5255 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 1.0433 0.8464 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 1.9729 1.4091 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 3.6400 1.4226 S 0 0 0 0 0 6 0 0 0 0 0 0 -1.8675 3.8418 1.2132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 4.3020 2.6836 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 4.3592 0.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 -0.6877 -1.0460 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -0.9686 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8181 0.2008 0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0230 0.2171 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9647 -0.0137 2.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 -1.2073 2.5313 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9807 -0.6908 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8448 0.0687 -0.8636 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3111 -1.6814 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1312 -2.8055 -1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9507 -2.0838 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 -2.7132 -1.6226 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9104 -1.5437 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2756 -1.5243 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9002 -3.0441 1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6327 0.8116 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9492 0.2079 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 -0.6867 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3653 -1.2430 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 0.5084 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4744 1.6348 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 2.2265 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4736 1.6075 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 0.7141 -2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -0.5603 -2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 -0.9625 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9075 -0.7244 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 1.7383 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4073 1.3098 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 4.3399 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6836 -1.2584 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4033 1.2800 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3131 0.7999 2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9780 0.1731 2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0673 -1.8412 2.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6467 -1.2443 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2441 0.5719 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 -1.2716 -2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7279 -3.5223 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 -2.8788 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 -2.0261 -2.2320 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 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 10 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 18 1 0 1 29 1 0 1 30 1 0 1 31 1 0 3 32 1 0 3 33 1 0 4 34 1 0 4 35 1 0 5 36 1 0 5 37 1 0 6 38 1 0 6 39 1 0 7 40 1 0 7 41 1 0 8 42 1 0 8 43 1 0 9 44 1 0 9 45 1 0 16 46 1 0 18 47 1 0 20 48 1 0 21 49 1 0 21 50 1 0 22 51 1 0 23 52 1 0 24 53 1 0 25 54 1 0 26 55 1 0 27 56 1 0 28 57 1 0 M END