HMDB0072236 RDKit 3D TG(8:0/i-16:0/12:0) 119118 0 0 0 0 0 0 0 0999 V2000 -7.1327 -5.3530 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2062 -4.1705 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8463 -2.9607 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8688 -1.8087 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5228 -0.6107 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5927 0.5889 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2797 1.7601 -1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4131 2.9802 -1.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1172 2.8135 -2.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3552 2.4910 -4.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 2.3383 -4.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 1.2451 -4.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5451 0.5196 -3.5019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 0.9634 -5.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2087 -0.0735 -4.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 0.0174 -3.3101 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0926 1.2850 -3.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 1.5509 -3.7023 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 0.8581 -3.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4878 -0.1268 -2.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 1.2527 -4.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 2.1460 -3.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0936 1.5082 -2.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8478 0.2673 -2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4470 -0.3567 -1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6145 -0.7895 -0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9150 0.2983 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 -1.0877 -3.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8497 -1.9552 -1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 -1.7462 -1.3013 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6973 -3.1179 -1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 -3.9947 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 -3.4455 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -3.0399 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -2.5109 2.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 -1.2395 2.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -0.8570 4.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 0.4145 4.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 0.4308 4.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8368 1.7707 4.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 2.0562 4.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 2.1273 2.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 3.1899 1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 3.0534 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 3.2164 1.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6017 -5.4326 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9491 -5.2787 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5880 -6.3129 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3135 -4.4640 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8610 -3.9811 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0134 -3.2319 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7816 -2.7060 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6377 -1.5444 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9331 -2.1195 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3974 -0.3451 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8858 -0.8741 -2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3402 0.8090 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6467 0.3781 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7121 1.5231 -2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1539 2.0113 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1767 3.2538 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9590 3.8003 -2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 3.8183 -2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4388 2.1011 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0128 3.3151 -4.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0118 1.5805 -4.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 3.3271 -4.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 2.2128 -5.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 -1.0163 -4.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 -0.2056 -5.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4995 -0.0011 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 2.1247 -3.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 1.3455 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3608 1.6839 -5.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 0.3013 -4.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4644 2.3506 -4.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0664 3.0792 -3.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7266 2.2567 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2231 1.2987 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1942 -0.5258 -3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7121 0.4715 -3.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0503 -1.2813 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2915 0.3005 -0.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2011 -1.4470 0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7925 -1.4592 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8414 0.2700 0.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0921 0.1636 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3341 1.2926 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 -2.7985 -1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 -3.6877 -2.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9224 -4.9084 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2528 -4.4312 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -4.2715 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 -2.6318 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 -2.2904 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -3.9662 1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1135 -3.2872 3.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 -2.3407 3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 -1.3897 2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 -0.3923 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9121 -0.8054 4.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -1.6561 4.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 0.6776 5.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 1.2694 4.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 -0.4168 4.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 0.2192 3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 1.7400 5.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 2.5520 4.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8676 1.2767 4.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 3.0074 4.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5867 1.1199 2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7366 2.3463 2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 4.2175 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 2.1317 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 3.9261 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7858 3.0146 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 2.2708 1.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 3.5602 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 4.0172 2.5033 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 2 0 12 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 2 0 19 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 16 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 43 44 1 0 43 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 15 69 1 0 15 70 1 0 16 71 1 1 17 72 1 0 17 73 1 0 21 74 1 0 21 75 1 0 22 76 1 0 22 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 24 81 1 0 25 82 1 0 25 83 1 0 26 84 1 0 26 85 1 0 27 86 1 0 27 87 1 0 27 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 43113 1 0 44114 1 0 44115 1 0 44116 1 0 45117 1 0 45118 1 0 45119 1 0 M END