HMDB0110818 RDKit 3D TG(a-21:0/a-13:0/i-16:0)[rac] 161160 0 0 0 0 0 0 0 0999 V2000 -1.8150 4.4976 -5.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 3.4095 -5.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 3.9056 -5.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 4.5311 -7.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 4.9222 -4.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 5.5008 -5.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 4.3890 -5.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 5.0307 -5.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9983 4.2076 -5.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 3.0599 -6.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 1.8839 -6.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 1.2221 -5.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4137 0.0357 -5.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 -0.6454 -3.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2521 0.2774 -2.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3832 -0.3762 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 -0.9056 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9870 -1.5220 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7359 -0.4987 1.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 -0.8624 2.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3096 -1.9629 3.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 -3.0216 3.8129 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 -1.9572 3.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 -3.0602 4.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8858 -2.8140 4.6055 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3045 -3.8120 5.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 -3.5121 5.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -4.1466 6.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4809 -5.0765 7.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3859 -3.8037 6.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6158 -2.6496 7.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 -2.2714 7.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7712 -1.8485 6.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2285 -0.6333 5.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0688 -0.2844 4.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1796 -1.2948 3.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8829 -1.6440 2.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0362 -2.6599 1.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5847 -3.9823 2.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6969 -4.9362 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2325 -6.2732 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2892 -7.1326 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8272 -8.4912 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1314 -6.5497 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 -1.5023 5.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6895 -0.6587 4.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 -1.2618 3.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5811 0.7144 5.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 1.5929 4.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 1.9095 2.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2957 0.8361 1.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 1.3261 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4161 0.0558 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 0.2039 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -1.1568 -2.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 -1.1994 -3.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6062 -0.2504 -4.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -1.1863 -4.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 -1.2208 -6.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 5.4056 -5.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 4.7809 -4.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7896 4.1636 -5.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 2.6457 -6.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 2.9026 -4.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2331 3.0307 -5.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 5.6149 -7.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 4.4605 -7.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3774 4.0515 -7.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3719 5.7337 -4.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 4.4021 -3.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 6.0039 -6.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 6.1976 -4.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 3.6707 -6.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 3.9539 -4.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 5.5695 -6.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9222 5.9177 -4.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8855 4.8962 -5.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2295 3.8896 -4.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 3.3972 -7.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1884 2.6628 -6.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6881 1.0769 -7.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2297 1.9839 -6.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3735 0.8572 -4.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 1.9784 -4.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 -0.6779 -5.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 0.3982 -5.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8997 -1.5526 -3.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6021 -1.0615 -3.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 0.6588 -2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 1.1644 -2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6083 -1.1365 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 0.4864 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0123 -1.6632 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4740 -0.0759 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0587 -1.8322 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3212 -2.3918 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6901 -0.1222 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3794 0.3917 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1450 -1.0029 2.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8898 0.1090 3.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 -3.2439 5.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -3.9824 3.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3256 -3.0607 3.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 -3.7122 6.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -4.8490 5.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 -3.6265 5.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 -4.7086 7.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2469 -2.9431 8.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 -1.8348 7.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 -1.5345 8.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5788 -3.1923 8.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8871 -2.7142 5.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8168 -1.5828 6.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2579 0.2243 6.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1736 -0.7591 5.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1118 -0.0558 5.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7022 0.6956 4.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7241 -2.2061 3.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8449 -0.8669 2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2223 -2.1453 3.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 -0.7547 2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0703 -2.8433 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7915 -2.2352 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8152 -4.4266 2.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -3.8954 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 -5.0270 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4154 -4.4389 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6236 -6.8023 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2435 -6.1526 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -7.2328 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4551 -8.4091 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9917 -9.1675 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3864 -8.9406 -0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7241 -7.3751 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8399 -5.7846 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5011 -6.1434 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3873 0.7562 6.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6019 1.2400 4.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4369 1.2397 4.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 2.6025 4.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 2.7434 2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8286 2.4571 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2098 0.2529 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 0.1242 1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8775 2.1114 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 1.6540 0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 -0.3485 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -0.7526 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 0.4281 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 0.9796 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -1.9169 -2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7069 -1.4913 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0509 -2.2361 -4.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 0.3928 -3.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4501 -0.7604 -5.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1141 0.3680 -5.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3402 -0.3604 -4.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -2.1353 -4.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 -0.3952 -6.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 -2.1621 -6.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3663 -1.2621 -6.3859 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 3 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 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 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 42 44 1 0 25 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 20 99 1 0 20100 1 0 24101 1 0 24102 1 0 25103 1 6 26104 1 0 26105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 42130 1 0 43131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 44136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 57154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END