HMDB0039032 RDKit 3D trans-Grandmarin isovalerate 51 53 0 0 0 0 0 0 0 0999 V2000 6.2690 -0.6271 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5810 0.5713 0.7723 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 0.5389 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 -0.6427 0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 -0.6049 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 0.5694 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 1.7384 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 2.8553 -0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 3.9693 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5678 5.0170 -0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 4.0530 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 2.8874 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 1.7324 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.5640 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6153 0.7550 1.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 -0.6864 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8879 -0.8457 -0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8279 -0.7934 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 -0.5808 -2.5043 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2802 -0.9689 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9292 0.3104 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 0.7694 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4067 0.0551 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 -1.9285 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 -2.8080 -1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7386 -2.7883 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -1.7455 0.6543 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2954 -0.4441 1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7438 -1.1865 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 -1.2360 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 -1.5928 0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1506 4.9684 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3845 2.8504 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2715 1.4453 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1554 1.5420 1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2807 -0.5305 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 -1.2223 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4879 -1.8353 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8006 1.0525 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 -0.1247 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5061 1.5003 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0475 1.1141 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8904 0.8324 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8857 0.2115 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6486 -0.9462 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 -3.5134 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -2.1075 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5054 -3.3313 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -3.2733 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 -2.0611 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 -3.4782 1.3534 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 9 11 1 0 11 12 2 0 12 13 1 0 6 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 16 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 13 3 1 0 27 5 1 0 13 7 2 0 1 28 1 0 1 29 1 0 1 30 1 0 4 31 1 0 11 32 1 0 12 33 1 0 14 34 1 0 15 35 1 0 16 36 1 0 20 37 1 0 20 38 1 0 21 39 1 0 22 40 1 0 22 41 1 0 22 42 1 0 23 43 1 0 23 44 1 0 23 45 1 0 25 46 1 0 25 47 1 0 25 48 1 0 26 49 1 0 26 50 1 0 26 51 1 0 M END