HMDB0109430 RDKit 3D TG(18:0/i-24:0/i-13:0) 176175 0 0 0 0 0 0 0 0999 V2000 -3.3189 6.5398 -6.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 6.3601 -5.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 5.6041 -4.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 5.4733 -3.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 4.7274 -2.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 4.5869 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1959 3.8292 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 3.7086 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 2.9613 2.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8523 1.5802 1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 0.6944 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8245 0.5347 2.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 -0.2336 2.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -1.6240 2.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 -1.9760 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 -1.2264 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7650 -1.6073 -1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -0.9733 -2.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7164 -1.0179 -3.8941 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9133 -0.3010 -2.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 0.2656 -3.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8637 0.9314 -3.9080 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8969 2.1417 -2.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 1.6096 -1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 2.4657 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 3.6861 -0.7982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 1.9464 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 3.0361 1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 4.0595 1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 5.1001 2.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5569 6.1663 3.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 6.9365 1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4399 7.5759 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3176 8.3104 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 9.5110 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9567 9.5261 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 10.9886 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 8.6711 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 0.1434 -3.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 -0.0619 -4.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 0.4804 -5.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 -0.9077 -3.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3951 -0.8491 -4.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -1.6377 -4.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2414 -3.1030 -4.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4366 -3.7581 -3.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3551 -5.2253 -3.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1272 -5.6080 -2.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1345 -7.0914 -2.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 -7.4031 -1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8072 -8.8329 -0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 -9.3025 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0409 -8.4573 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 -9.0436 1.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 -8.2695 2.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 -6.9769 2.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1729 -5.7461 1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 -5.0511 2.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 -5.7608 2.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 -4.8045 3.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5909 -5.5611 4.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5366 -4.7196 4.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7781 -5.5340 5.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9368 -3.5107 4.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3644 6.8939 -7.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6752 7.3698 -7.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 5.6482 -7.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 7.3832 -4.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 5.8810 -5.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9959 6.2007 -4.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 4.6366 -5.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3599 6.4555 -2.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 4.8928 -3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5856 5.2357 -2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 3.6969 -2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1678 4.1245 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1231 5.6453 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 2.8599 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 4.4123 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 3.3129 1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5730 4.7577 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0302 2.9423 3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4819 3.5512 2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5028 1.4778 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3972 1.0942 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0909 -0.3253 1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0647 0.9827 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 1.5944 3.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4482 0.1824 3.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9773 -0.2035 3.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8469 0.3456 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 -2.3377 2.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 -1.9506 2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 -3.0836 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 -2.0803 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 -1.6510 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1315 -0.1608 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8503 -1.3346 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 -2.7314 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 1.0082 -4.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4145 -0.5362 -4.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0808 1.3446 -4.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 2.6657 -3.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 2.8140 -3.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 1.2550 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 1.2968 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 3.5810 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4845 2.6566 2.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 4.5078 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8188 3.5126 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4939 5.4675 2.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 4.5380 3.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5133 5.7032 3.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1778 6.9108 3.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5466 7.6930 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 6.2822 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 8.3524 2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 6.8587 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 8.5500 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 7.5617 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 9.8829 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 10.3759 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 9.3859 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 11.6978 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 11.1091 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 11.1110 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 7.8321 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 9.2531 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7052 8.2924 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -0.6344 -2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -1.9603 -3.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7149 0.1923 -4.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1424 -1.2608 -5.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8078 -1.2802 -3.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4835 -1.4695 -4.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3355 -3.2010 -3.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0449 -3.5520 -5.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6965 -3.2637 -2.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3313 -3.5235 -4.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2479 -5.7768 -4.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2710 -5.5779 -2.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0651 -5.0617 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 -5.4594 -3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2301 -7.7071 -3.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9309 -7.2927 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -7.1734 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 -6.7579 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6924 -8.9777 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0398 -9.4342 -1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 -10.3375 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 -9.4152 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -8.4351 1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 -7.4411 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0861 -9.3920 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 -10.0439 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 -8.9337 2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8116 -8.2782 3.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -6.7586 3.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 -7.1709 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5514 -5.7568 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -4.9534 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -4.6606 3.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 -4.1096 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 -6.0411 1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 -6.6371 3.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 -4.5681 4.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4892 -3.9421 3.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0596 -5.8657 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3020 -6.4959 4.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 -4.4270 5.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3277 -5.1694 6.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4458 -5.3844 4.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5820 -6.6246 5.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0207 -2.8928 3.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 -3.8876 3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 -2.9255 4.5482 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 2 0 18 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 2 0 25 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 36 38 1 0 22 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 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 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 21100 1 0 21101 1 0 22102 1 6 23103 1 0 23104 1 0 27105 1 0 27106 1 0 28107 1 0 28108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 37124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 38129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 45136 1 0 45137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 48142 1 0 48143 1 0 49144 1 0 49145 1 0 50146 1 0 50147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 61169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END