HMDB0049454 RDKit 3D TG(18:1(11Z)/20:3n6/22:1(13Z)) 181180 0 0 0 0 0 0 0 0999 V2000 -2.9497 7.0947 3.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9936 7.9202 2.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 8.5447 2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 9.3592 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0689 8.5525 -0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 9.4525 -1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2875 9.3925 -2.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 8.4804 -2.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 7.4704 -1.7235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 6.1884 -1.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 5.5043 -3.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 4.5575 -3.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 3.2347 -3.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 2.6871 -3.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 1.8647 -4.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 2.4141 -6.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 2.8333 -6.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 1.9502 -6.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7081 0.7160 -7.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7523 -0.2786 -6.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9982 -0.7201 -5.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 -0.8007 -7.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 -1.7469 -6.5620 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2644 -3.0305 -7.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 -3.9451 -6.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 -4.5375 -5.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2515 -4.2482 -4.8319 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -5.5126 -4.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1405 -6.1035 -3.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1653 -7.0668 -3.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -7.8926 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5877 -7.3754 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3983 -6.5375 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2997 -6.1871 1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 -7.3920 2.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 -6.9450 3.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 -8.0871 4.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6213 -8.4022 5.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8358 -7.6418 5.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -7.1202 7.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9637 -6.3745 7.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 -5.1750 6.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 -4.4883 7.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3627 -4.0542 8.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 -1.1905 -6.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 -1.8221 -5.1946 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -1.5245 -4.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 -0.7137 -5.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8110 -2.1917 -3.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 -1.1333 -2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9403 -1.4477 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 -2.5323 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 -2.7640 1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 -1.4801 1.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 -1.5515 3.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4987 -2.5039 4.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0275 -2.2347 3.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 -0.8590 4.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8379 -0.6252 4.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3713 -0.7178 2.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 0.2108 2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 1.5183 2.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 2.6968 2.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 2.7241 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8528 2.7947 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2533 2.8259 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7533 2.8586 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4554 1.6814 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9365 0.4237 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2721 6.2263 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 7.7444 4.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 6.7296 4.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 7.2703 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7285 8.7540 2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4465 9.2448 3.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8277 7.8179 2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4911 10.1509 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7518 9.9065 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 8.3044 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 7.6340 -0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8861 10.2739 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4922 10.1932 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 8.1282 -3.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 9.1184 -2.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 7.7430 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 5.4781 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 5.1443 -3.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7014 6.3116 -3.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 4.9246 -2.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 2.5639 -3.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2806 1.9098 -2.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 3.3600 -3.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1297 0.7913 -4.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3096 1.7213 -4.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 1.7274 -6.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 3.3316 -6.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 3.2652 -7.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 3.7921 -5.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6245 2.5545 -6.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 1.6652 -5.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 0.9878 -8.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 0.2117 -7.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 -1.9646 -5.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 -3.4369 -7.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 -2.7912 -8.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 -4.9762 -4.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9506 -6.3769 -5.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9385 -5.2331 -2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 -6.5671 -3.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1601 -6.5056 -2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4224 -7.7094 -3.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8003 -8.5799 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 -8.6721 -2.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -6.8824 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -8.2899 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 -7.1139 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3379 -5.5980 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 -5.5129 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 -5.5846 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 -7.9568 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 -8.1196 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -6.3444 3.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7951 -6.2418 3.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -8.7444 4.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -9.2979 6.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 -6.8674 5.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6711 -8.3917 5.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 -6.4569 7.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 -7.9758 7.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 -6.0376 8.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -7.1048 7.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4364 -5.4901 5.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -4.4265 6.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3751 -5.1599 6.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7037 -3.5640 6.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 -3.7569 8.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0105 -3.1555 8.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 -4.8336 9.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1389 -1.5470 -7.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 -0.1031 -6.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 -3.0568 -3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 -2.4438 -3.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 -0.6818 -2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 -0.2760 -2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -0.5080 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 -1.6674 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 -3.5067 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 -2.3283 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 -3.0277 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8273 -3.6023 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 -1.0966 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 -0.7371 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -0.5410 3.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 -1.7608 3.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6677 -3.5662 3.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 -2.4534 5.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 -2.3108 2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -2.9801 4.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -0.0933 3.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9584 -0.7934 5.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 0.2404 4.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 -1.5054 4.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2006 -1.6862 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 -0.0049 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 1.6789 3.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4429 1.6368 2.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 3.6366 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6946 2.5775 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 1.9205 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 3.6924 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 1.9226 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2508 3.7078 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8931 3.8061 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8067 1.9706 -1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0534 2.9389 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1544 3.7845 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5365 1.7890 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2803 1.6327 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0503 0.0388 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 0.7171 -2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7542 -0.3323 -1.1382 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 2 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 23 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 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 2 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 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 23103 1 1 24104 1 0 24105 1 0 28106 1 0 28107 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 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 43134 1 0 43135 1 0 44136 1 0 44137 1 0 44138 1 0 45139 1 0 45140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 59162 1 0 60163 1 0 61164 1 0 62165 1 0 62166 1 0 63167 1 0 63168 1 0 64169 1 0 64170 1 0 65171 1 0 65172 1 0 66173 1 0 66174 1 0 67175 1 0 67176 1 0 68177 1 0 68178 1 0 69179 1 0 69180 1 0 69181 1 0 M END