HMDB0094890 RDKit 3D TG(12:0/10:0/13:0) 116115 0 0 0 0 0 0 0 0999 V2000 0.1846 4.3570 -5.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9213 3.1555 -4.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3614 3.2510 -5.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1733 2.0680 -4.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 1.9945 -3.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8346 3.2014 -2.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8442 3.0922 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4717 4.2897 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 4.1682 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 2.9608 1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1611 2.8901 2.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8873 1.7225 3.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 0.4007 3.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9061 -0.0990 1.9862 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5089 -0.3698 3.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 -1.6276 3.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3406 -1.6817 2.0520 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5377 -0.5055 1.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 -0.3007 2.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7162 -0.1095 3.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -0.1147 4.3286 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7391 0.1106 3.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 0.2184 2.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9495 0.4705 2.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7827 0.5861 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3031 1.7148 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1472 1.8398 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5635 2.1348 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3931 2.2984 -1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3844 1.0542 -2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2510 1.2404 -3.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2322 -0.0342 -4.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8246 -2.9428 1.7602 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 -3.7868 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 -3.3582 0.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8461 -5.1239 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 -5.1643 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 -4.4954 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -4.5286 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9776 -3.9087 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 -4.4763 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 -4.6367 2.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 -5.1304 3.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9258 -5.3101 5.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 5.1929 -5.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 4.6560 -4.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 4.1005 -6.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 2.2220 -5.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 3.1139 -3.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 4.1930 -5.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 3.1998 -6.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 1.1661 -5.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1812 2.1722 -5.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 1.1022 -3.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2143 1.7473 -3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8965 3.2674 -3.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 4.0998 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7956 3.0241 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4233 2.1687 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 4.4901 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8796 5.1930 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 4.2416 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0085 5.0754 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2330 2.9514 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 2.0711 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6735 3.8295 3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1237 2.9864 3.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9651 1.8129 3.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9542 1.8274 4.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3283 -1.9882 4.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 -2.3965 3.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2615 -1.6114 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 -0.5340 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2178 0.3914 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 1.0450 4.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 -0.7175 4.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 1.0116 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -0.7665 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 -0.3164 3.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 1.4251 3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8604 0.6029 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 -0.3841 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3925 2.6733 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 1.6191 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7995 2.6783 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 0.8613 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0620 1.3636 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5398 3.0767 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4407 2.5511 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9273 3.1372 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3753 0.7358 -2.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8247 0.2160 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2865 1.4171 -3.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9055 2.1248 -4.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2734 -0.2575 -4.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4963 -0.0449 -5.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9990 -0.9045 -3.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6184 -5.7473 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 -5.7136 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 -6.2288 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 -4.7192 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 -4.9328 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 -3.4001 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 -4.0778 -1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 -5.6154 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 -2.8035 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 -3.8113 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 -3.9108 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 -5.5364 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1513 -3.8091 2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 -5.5700 2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 -6.0693 3.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -4.3140 3.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 -5.1606 4.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 -6.3218 5.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2545 -4.5682 5.8356 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 2 0 13 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 2 0 20 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 31 32 1 0 17 33 1 0 33 34 1 0 34 35 2 0 34 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 43 44 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 10 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 16 70 1 0 16 71 1 0 17 72 1 6 18 73 1 0 18 74 1 0 22 75 1 0 22 76 1 0 23 77 1 0 23 78 1 0 24 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 26 83 1 0 26 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 32 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 44116 1 0 M END