HMDB0109187 RDKit 3D TG(i-18:0/a-21:0/i-15:0)[rac] 173172 0 0 0 0 0 0 0 0999 V2000 -5.9144 8.4165 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1401 9.3612 1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6969 9.7075 3.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0696 10.3495 3.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6590 8.6360 4.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4385 7.3897 3.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3006 6.4214 4.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0824 5.1657 4.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6430 4.4227 3.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4384 3.1370 3.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0719 2.3407 2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2950 2.9729 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8889 1.9965 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4379 1.6359 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2302 0.5589 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 0.1739 -1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 1.2761 -1.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 0.8224 -1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9783 0.6168 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 0.1310 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 0.0417 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 0.5320 2.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 -0.5361 1.5148 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 -0.5341 2.9047 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3728 -1.9112 3.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1221 -2.9132 2.8315 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9761 -4.2249 3.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 -4.4041 4.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7037 -5.3774 2.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -6.3106 1.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3686 -5.5746 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 -6.4510 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 -5.6229 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 -6.4681 -2.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -5.7636 -3.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 -4.6620 -3.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -4.9595 -3.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 -5.9887 -3.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4669 -6.2631 -3.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0134 -6.8054 -2.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6109 -8.1317 -1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3108 -8.4384 -1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8969 -7.9273 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9525 -8.4766 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6287 -6.5504 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7879 0.1716 3.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9409 -0.3742 2.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1309 0.3199 2.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0569 1.4260 3.3414 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4364 -0.0793 2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7930 0.1800 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9238 -0.4880 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3188 -0.3408 -1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3612 0.8985 -2.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2041 2.0318 -1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1722 3.1547 -2.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0263 4.3191 -2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9772 5.3566 -3.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7885 6.5832 -3.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2265 7.2282 -2.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8031 7.6540 -2.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6639 8.6778 -3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2863 8.2676 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9876 8.8775 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3116 7.4890 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9480 8.2223 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 10.3254 1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1235 8.9131 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 10.5372 3.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5677 10.1331 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0394 11.4464 3.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6926 9.9611 3.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6116 8.3303 4.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0687 9.0160 5.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5061 7.5573 3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0073 6.8603 2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 6.2117 5.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6064 6.9206 5.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0157 4.5056 5.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1669 5.4376 4.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8687 5.0404 2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 4.1568 3.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5368 3.3465 3.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2519 2.5041 4.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9638 2.1228 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5958 1.3492 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7222 3.9041 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3721 3.2064 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5603 1.1109 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0746 2.5359 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0709 1.2628 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8691 2.5481 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8179 -0.3321 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4909 0.9591 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 -0.6673 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4428 -0.2522 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0196 2.2366 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 1.4707 -2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 1.5808 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 -0.1685 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 1.6179 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6229 -0.0755 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 0.8869 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 -0.8153 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 0.0689 3.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 -1.9497 4.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 -2.2130 3.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 -5.0279 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 -5.9141 3.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 -7.2089 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 -6.7032 2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 -5.0428 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 -4.7806 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6926 -6.8226 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 -7.3504 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 -4.7799 -0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 -5.1948 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -7.0172 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 -7.2644 -2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 -6.5459 -4.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -5.4090 -4.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 -4.3109 -4.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 -3.7237 -3.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9839 -4.0055 -3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 -5.2243 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 -5.6125 -5.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -6.9147 -4.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0089 -5.2320 -3.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 -6.8067 -4.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1663 -6.8314 -2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8587 -6.0653 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 -8.6190 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 -8.8162 -2.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 -8.1503 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2062 -9.5892 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 -8.5298 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 -9.5403 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 -8.4048 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8602 -7.8629 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 -6.5307 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5993 -6.1854 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 -5.7739 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 0.4321 4.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6851 1.1945 2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2537 0.4146 2.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5659 -1.1763 2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8190 -0.3130 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0027 1.2367 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8953 -1.6091 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8490 -0.2024 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3609 -0.8500 -1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7229 -1.0942 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7699 0.6239 -3.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3226 1.2757 -2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7155 2.5459 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2386 1.7704 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1258 3.4684 -3.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 2.7428 -3.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5494 4.7656 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0489 4.0166 -2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9565 5.5461 -3.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5022 4.8884 -4.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8540 7.2731 -4.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8083 6.2390 -3.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3994 6.5685 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8171 8.1560 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 6.7945 -2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7815 8.1755 -4.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6578 9.1355 -3.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4764 9.4454 -3.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8672 9.3027 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4278 7.6971 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0735 8.4054 -0.1748 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 2 0 27 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 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 24 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 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 61 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 20103 1 0 20104 1 0 24105 1 1 25106 1 0 25107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 44137 1 0 44138 1 0 44139 1 0 45140 1 0 45141 1 0 45142 1 0 46143 1 0 46144 1 0 50145 1 0 50146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END