HMDB0093401 RDKit 3D DG(14:0/21:0/0:0) 117116 0 0 0 0 0 0 0 0999 V2000 -14.6404 -1.5856 1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0015 -1.1884 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7385 -1.0037 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8379 0.0738 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6264 0.1712 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6584 1.2379 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0891 1.0487 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3009 -0.1392 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0369 -0.4508 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0071 -0.7379 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5712 -1.0674 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5929 0.0707 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9213 1.2979 -2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1622 2.5386 -1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7555 2.7248 -2.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 1.9594 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0167 2.2705 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 1.7211 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 0.2930 1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 -0.5216 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 0.0404 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 1.2416 -0.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -0.7617 0.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5628 -0.1880 -0.0218 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3379 -0.1982 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 0.4979 2.2206 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 -0.7680 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 -0.2917 -1.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7064 -0.4184 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8709 -1.1370 0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9262 0.2889 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0966 1.5152 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3421 1.2657 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6752 0.4709 0.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9719 0.1751 2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2461 -0.5196 2.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5369 -1.8521 2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5826 -2.1318 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5649 -1.2981 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9443 -1.5351 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9391 -0.7183 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7034 0.7583 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7833 1.3394 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2401 -0.6820 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5702 -1.9500 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8867 -2.3774 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6103 -1.9529 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5424 -0.2140 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0103 -0.7995 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2210 -1.9837 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5816 -0.1690 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4204 1.0346 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1942 -0.8191 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0045 0.5025 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9880 1.4878 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3415 2.1687 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9448 1.2115 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4638 1.9852 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0476 -0.0375 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9222 -1.0870 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5925 -1.3671 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2390 0.3259 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3167 0.0626 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5809 -1.6745 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1720 -1.9253 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4915 -1.3558 -2.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4112 0.1736 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6260 -0.3640 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0257 1.5211 -1.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0096 1.0713 -3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7364 3.3469 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3414 2.9810 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 3.8383 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 2.3923 -3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 0.9108 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7249 2.2999 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 2.0049 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0345 3.4121 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 2.3265 1.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6192 2.0780 2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 -0.1944 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 0.1658 2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 -1.5516 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 -0.7523 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3733 0.9067 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 0.4956 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6997 -1.1400 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3818 1.3754 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5705 -0.6966 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -1.9013 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7950 -0.3701 -1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7136 0.6335 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2233 2.1750 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9769 2.0731 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5463 2.2376 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5588 0.7359 1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4204 1.1664 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5154 -0.4449 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1565 -0.4907 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8744 1.1105 2.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3639 -0.5579 3.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1203 0.1575 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8312 -2.5898 2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5452 -2.1708 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0285 -3.2132 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6672 -2.2492 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2772 -0.2464 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4799 -1.6527 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9899 -1.2844 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2207 -2.6149 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8820 -1.0210 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9947 -0.9520 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4706 1.2329 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7083 0.9808 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7925 1.8147 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0676 2.2062 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5904 0.6064 1.7556 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 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 8 59 1 0 8 60 1 0 9 61 1 0 9 62 1 0 10 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 12 68 1 0 13 69 1 0 13 70 1 0 14 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 16 76 1 0 17 77 1 0 17 78 1 0 18 79 1 0 18 80 1 0 19 81 1 0 19 82 1 0 20 83 1 0 20 84 1 0 24 85 1 6 25 86 1 0 25 87 1 0 26 88 1 0 27 89 1 0 27 90 1 0 31 91 1 0 31 92 1 0 32 93 1 0 32 94 1 0 33 95 1 0 33 96 1 0 34 97 1 0 34 98 1 0 35 99 1 0 35100 1 0 36101 1 0 36102 1 0 37103 1 0 37104 1 0 38105 1 0 38106 1 0 39107 1 0 39108 1 0 40109 1 0 40110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 43115 1 0 43116 1 0 43117 1 0 M END