HMDB0092931 RDKit 3D DG(8:0/a-17:0/0:0) 87 86 0 0 0 0 0 0 0 0999 V2000 -10.3012 4.5257 1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1904 3.0076 1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4054 2.7245 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2878 1.2561 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5934 0.5000 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1764 0.9910 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3218 0.8555 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1670 -0.5452 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6618 -1.5340 0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4384 -0.7494 -1.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1023 -1.8972 -2.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1422 -2.7715 -1.5421 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5725 -3.4787 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5438 -4.4441 -0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9139 -2.1013 -1.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 -2.5072 -1.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 -3.4961 -2.6655 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4376 -1.7796 -1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 -2.4538 -2.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9682 -1.7596 -2.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 -0.3354 -2.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 0.4427 -2.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 0.7041 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3777 -0.3925 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3843 -1.2349 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5596 -0.4246 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3238 0.2381 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8949 -0.7233 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6493 -0.0105 1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8518 0.9632 2.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6980 0.3694 3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8369 1.6192 3.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9356 2.3242 2.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8959 5.0313 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7043 4.8426 2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3617 4.8344 1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6084 2.5821 2.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2153 2.6040 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9098 3.1602 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3998 3.2091 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7939 1.1061 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3101 0.8234 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6513 -0.5771 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1465 0.6396 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1540 2.0242 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7314 0.3527 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6261 1.5410 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2884 1.1854 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7256 -1.6330 -3.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0547 -2.4735 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8737 -3.6232 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5451 -3.9562 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4132 -2.7617 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 -4.6023 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -1.9545 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 -0.7063 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3896 -2.4933 -3.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 -3.4880 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7015 -2.3532 -2.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -1.9032 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 0.2357 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6173 -0.3004 -3.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 1.4859 -2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 0.0380 -3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 1.4706 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1475 1.2992 -0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6688 -1.0382 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9528 0.0724 0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6795 -2.1210 -0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 -1.5937 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2619 -1.1360 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2604 0.2912 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1824 0.7732 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7559 1.0175 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1703 -1.4601 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6686 -1.3276 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1797 -0.7316 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4543 0.5879 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4907 1.8107 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7330 0.6886 4.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6961 -0.7405 3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 0.7254 2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2782 0.7768 3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3322 2.3278 4.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2116 3.2797 3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8284 1.6724 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5942 2.6026 1.5714 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 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 1 34 1 0 1 35 1 0 1 36 1 0 2 37 1 0 2 38 1 0 3 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 5 43 1 0 5 44 1 0 6 45 1 0 6 46 1 0 7 47 1 0 7 48 1 0 11 49 1 0 11 50 1 0 12 51 1 6 13 52 1 0 13 53 1 0 14 54 1 0 18 55 1 0 18 56 1 0 19 57 1 0 19 58 1 0 20 59 1 0 20 60 1 0 21 61 1 0 21 62 1 0 22 63 1 0 22 64 1 0 23 65 1 0 23 66 1 0 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 26 71 1 0 26 72 1 0 27 73 1 0 27 74 1 0 28 75 1 0 28 76 1 0 29 77 1 0 29 78 1 0 30 79 1 0 31 80 1 0 31 81 1 0 31 82 1 0 32 83 1 0 32 84 1 0 33 85 1 0 33 86 1 0 33 87 1 0 M END