HMDB0032326 RDKit 3D Hexyl heptanoate 81 88 0 0 0 0 0 0 0 0999 V2000 -4.0988 -6.7122 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 -5.8369 1.8368 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8632 -4.4861 1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 -3.9826 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4316 -2.6192 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1078 -1.7043 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1968 -0.3359 1.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6399 0.3208 0.0427 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8660 1.1381 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0872 2.2141 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2114 2.6349 -1.4495 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6767 4.0039 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7364 4.4652 -2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2231 5.7539 -2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 6.5453 -1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 6.0923 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1229 4.8059 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1214 1.8003 -1.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 1.3629 -0.4515 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2542 0.7517 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 0.3413 0.7059 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -0.2535 0.9499 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 0.3747 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 -0.3855 1.2560 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6362 -1.7476 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9084 -2.5184 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0753 -1.7076 0.5032 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3490 -2.1443 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7397 -3.3450 0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 -1.0581 0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 -1.0500 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1249 -2.0571 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4913 -2.0680 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2987 -1.0549 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7093 -0.0419 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3363 -0.0414 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3265 0.0104 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7200 1.2080 0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0597 -0.4020 0.5214 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 0.3799 0.7374 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4511 1.1136 -0.5351 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5655 1.5074 -1.2411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 2.2785 -0.0889 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5732 2.5827 1.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5075 1.8546 0.7327 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6433 -2.2629 2.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 -3.6096 2.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2888 -6.6693 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0144 -7.7545 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0857 -6.5123 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5847 -4.6459 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7991 -2.2222 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9486 -0.2969 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5077 0.8219 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9688 2.8336 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8464 2.5877 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 3.8289 -3.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 6.0579 -2.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2762 7.5661 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9820 6.7117 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8748 4.4424 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6717 2.2019 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 -0.1461 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 1.4807 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 -0.5461 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 -1.6554 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 -2.3171 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 -3.0381 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 -3.3545 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 -2.8663 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9692 -2.8588 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3693 -1.0448 -0.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3479 0.7520 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9055 0.7526 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 1.2142 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 0.4643 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 2.2154 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 3.1340 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 2.3666 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 -1.5704 3.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1702 -4.0492 3.5850 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 2 0 15 16 1 0 16 17 2 0 11 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 30 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 6 46 1 0 46 47 2 0 47 3 1 0 19 8 1 0 45 23 1 0 17 12 1 0 40 24 1 0 45 43 1 0 39 27 1 0 36 31 1 0 1 48 1 0 1 49 1 0 1 50 1 0 4 51 1 0 5 52 1 0 8 53 1 6 9 54 1 0 10 55 1 0 11 56 1 6 13 57 1 0 14 58 1 0 15 59 1 0 16 60 1 0 17 61 1 0 19 62 1 1 20 63 1 0 20 64 1 0 24 65 1 1 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 32 70 1 0 33 71 1 0 34 72 1 0 35 73 1 0 36 74 1 0 40 75 1 1 41 76 1 6 42 77 1 0 43 78 1 6 45 79 1 6 46 80 1 0 47 81 1 0 M END