HMDB0072266 RDKit 3D TG(8:0/i-17:0/a-25:0)[rac] 161160 0 0 0 0 0 0 0 0999 V2000 -1.8159 2.9279 3.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0169 1.6325 3.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 1.7764 5.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5128 2.7624 6.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 2.4570 6.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 1.1502 7.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 0.7528 8.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 0.5721 7.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3044 0.3692 7.6673 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 0.6165 5.8617 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 0.4612 4.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 -0.8967 4.8710 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6244 -1.9494 4.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5631 -1.9526 4.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 -3.0184 4.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 -3.8890 4.9554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 -3.1294 3.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 -4.3945 3.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 -4.8803 4.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 -4.1664 5.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0491 -3.6575 5.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1039 -4.5949 4.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8918 -5.0992 3.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9821 -3.9443 2.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7991 -4.4740 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9817 -3.3919 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0629 -2.2356 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6076 -2.5240 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3449 -3.1269 -1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8689 -3.3766 -1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 -2.1127 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 -2.3865 -1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7074 -2.9831 -3.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 -2.0459 -4.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 -2.7417 -5.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2725 -2.0427 -6.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1231 -1.6392 -7.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 -0.6531 -6.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 -1.1881 -8.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 -0.0034 -8.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 -0.8499 3.7517 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8487 -0.9298 3.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 -1.0452 5.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8264 -0.8891 2.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2279 -0.4566 1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3812 -0.4800 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2938 -0.1683 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8387 1.1252 -1.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 1.5104 -1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1187 2.8940 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 2.9965 -3.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 4.4436 -3.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 4.7351 -4.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 6.0977 -5.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 6.5678 -5.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 6.3221 -4.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8166 4.9339 -4.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 4.7614 -3.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 4.7456 -5.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 2.6665 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 3.5463 3.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 3.5077 3.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5131 0.9438 3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 1.1511 4.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1262 0.7958 5.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9439 2.1464 4.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5791 3.8117 5.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 2.7156 6.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 2.5218 5.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9816 3.2776 7.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 0.3507 6.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 1.1791 8.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2252 -0.2209 8.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2322 1.4504 8.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 0.7119 3.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 1.1945 5.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 -0.9340 5.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0885 -2.9853 5.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 -1.8427 5.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 -3.0188 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 -2.2167 3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0429 -4.3767 2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 -5.1899 2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1898 -5.9547 4.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8937 -5.1488 5.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1419 -3.2754 5.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 -4.8034 6.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0944 -2.7768 4.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4960 -3.1959 6.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2723 -5.4328 5.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0780 -3.9988 4.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 -5.8226 3.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9853 -5.6607 3.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9831 -3.4885 2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2330 -3.1575 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5863 -5.2315 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8319 -4.9813 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9166 -3.8673 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0245 -3.0192 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3635 -1.5246 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2172 -1.6512 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 -3.1483 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0973 -1.5157 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 -2.3581 -2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9412 -4.0369 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 -4.1383 -1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 -3.8075 -2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4745 -1.3602 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 -1.7175 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 -1.4949 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -3.1529 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 -3.1062 -3.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -3.9845 -3.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 -1.1064 -4.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 -1.7827 -4.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 -2.9807 -5.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 -3.7700 -5.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 -2.7006 -7.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 -1.1462 -6.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7606 -2.5799 -7.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 -0.0383 -5.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 0.0471 -6.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 -1.1070 -5.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 -1.9925 -9.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 -0.8775 -8.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 0.1069 -10.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 0.9487 -8.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 -0.1978 -8.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4031 -1.8180 2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5939 -0.1101 3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4983 -1.2200 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 0.5438 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2121 0.0956 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8013 -1.5482 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 -0.9749 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3442 -0.3656 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9284 1.0611 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5433 1.9745 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0894 1.5345 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6975 0.8330 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 3.7086 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 3.0433 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 2.2876 -3.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 2.8788 -3.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 5.0287 -2.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 4.7282 -2.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3292 4.6537 -5.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 3.9428 -5.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3743 6.4137 -6.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 6.8552 -4.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 6.2401 -6.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 7.7298 -5.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 7.0204 -4.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 6.6211 -3.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4936 4.1075 -4.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 3.6921 -3.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 5.1490 -2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1542 5.3668 -3.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 5.6825 -6.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 3.8812 -5.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 4.5359 -6.6196 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 14 15 1 0 15 16 2 0 15 17 1 0 17 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 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 37 39 1 0 39 40 1 0 12 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 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 57 58 1 0 57 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 3 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 11 75 1 0 11 76 1 0 12 77 1 1 13 78 1 0 13 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 19 84 1 0 19 85 1 0 20 86 1 0 20 87 1 0 21 88 1 0 21 89 1 0 22 90 1 0 22 91 1 0 23 92 1 0 23 93 1 0 24 94 1 0 24 95 1 0 25 96 1 0 25 97 1 0 26 98 1 0 26 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 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 38121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 40128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 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 56154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END