HMDB0050103 RDKit 3D TG(18:1(9Z)/22:2(13Z,16Z)/20:3(5Z,8Z,11Z)) 179178 0 0 0 0 0 0 0 0999 V2000 7.9469 -3.7800 -2.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9701 -3.4515 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3344 -2.6547 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -1.3569 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1142 -0.5241 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0725 -0.1848 1.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3840 1.0273 1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8894 2.3142 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3045 3.0478 2.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0995 3.4986 2.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0025 3.4157 1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 2.6986 2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 2.6911 1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 1.9314 2.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2045 1.9653 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 1.1890 2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5473 -0.2719 2.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4261 -1.1313 3.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 -0.9155 2.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5772 -1.9404 3.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0824 -1.7248 3.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3985 -0.3774 4.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8568 -0.3164 5.5869 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2342 0.8192 3.7482 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5475 2.0738 4.3633 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6625 2.7425 3.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2369 2.9759 2.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0012 3.5126 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2020 3.7973 1.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5739 3.7696 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1274 3.6880 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5089 2.3308 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0696 2.4127 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 1.6794 -1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0958 0.6661 -2.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 -0.6858 -2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 -1.3313 -2.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 -0.8412 -4.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 -1.7642 -5.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3696 -1.3913 -6.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8563 -0.0239 -6.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3420 0.0908 -5.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8238 1.5198 -5.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6053 2.1243 -7.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0942 3.5164 -7.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5116 4.5680 -6.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0996 4.9545 -6.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0765 3.9051 -6.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 2.9458 4.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 2.4595 5.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2111 2.0708 6.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3234 2.1570 7.1504 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 1.5774 7.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7626 1.5617 6.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 1.1229 7.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 1.1258 6.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 0.1563 5.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 -1.2272 5.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 -2.3797 4.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0862 -2.5188 4.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 -2.6957 2.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -2.7972 1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 -1.8903 0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 -2.0277 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9229 -1.0257 -1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0514 -1.1236 -2.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 -0.1909 -3.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 -0.4655 -4.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6998 -1.8934 -4.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9105 -3.0281 -2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2431 -4.7404 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9364 -3.9249 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7876 -2.8915 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3640 -4.4120 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5736 -3.2272 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1367 -2.3724 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5664 -0.8014 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0277 -1.6621 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7197 0.3685 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 -1.1497 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5538 -1.0181 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1422 1.1675 2.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2050 2.1459 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7543 2.8954 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0121 3.2039 3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8338 4.0293 3.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3298 2.9368 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 4.4695 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 1.6666 2.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 3.2556 3.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 2.1913 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 3.7139 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 2.5204 3.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8421 0.9184 2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2563 1.5863 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 3.0476 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7945 1.5194 3.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 1.4601 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 -0.4570 2.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -0.6897 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -2.1938 2.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 -0.9936 4.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 0.0786 3.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 -1.1538 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3421 -2.9393 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 -1.8429 4.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4164 -1.8400 2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5448 -2.4930 4.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9427 1.8673 5.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9854 3.6468 4.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4859 2.0018 3.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8983 4.8166 -0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1090 3.1440 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5319 4.4000 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 3.9909 -1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5554 2.1977 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0948 1.5956 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5147 3.1619 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 1.8454 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 0.6650 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9238 0.9767 -3.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6307 -1.1819 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 -2.3536 -2.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 -1.0457 -4.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 0.2096 -4.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1329 -2.8177 -5.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -2.1119 -6.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 0.2694 -7.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 0.7510 -5.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5748 -0.3524 -4.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8703 -0.4600 -6.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3601 2.1234 -5.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9234 1.5353 -5.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5330 2.0385 -7.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2206 1.4932 -8.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0469 3.8361 -8.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2187 3.4917 -7.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6779 4.3662 -5.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1223 5.5163 -6.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9074 5.4466 -7.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 5.8190 -6.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4019 3.1246 -5.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1573 4.3456 -6.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 3.4508 -7.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0033 3.1429 3.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6306 3.9865 4.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 2.1746 8.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 0.5310 7.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 2.5576 5.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9373 0.8366 5.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 0.1223 7.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 1.8205 8.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 0.8616 7.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 2.1627 6.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 0.4197 4.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 0.3477 4.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -1.3385 6.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 -1.3262 6.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 -3.3075 5.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 -2.3690 4.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0692 -2.4741 4.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1526 -2.7785 2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 -3.8578 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 -2.8512 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1041 -2.1164 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 -0.8341 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 -3.0350 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0568 -1.6745 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 -1.2704 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9418 -0.0291 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 -2.1498 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 -0.7425 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7557 -0.3540 -4.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 0.8682 -3.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7169 -0.2568 -3.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6572 0.1829 -5.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 -2.0097 -5.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 -2.6253 -4.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 -1.9861 -5.6477 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 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 1 0 22 23 2 0 22 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 2 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 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 25 49 1 0 49 50 1 0 50 51 1 0 51 52 2 0 51 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 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 20105 1 0 20106 1 0 21107 1 0 21108 1 0 25109 1 1 26110 1 0 26111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 40127 1 0 41128 1 0 41129 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 48144 1 0 49145 1 0 49146 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 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 60161 1 0 61162 1 0 62163 1 0 62164 1 0 63165 1 0 63166 1 0 64167 1 0 64168 1 0 65169 1 0 65170 1 0 66171 1 0 66172 1 0 67173 1 0 67174 1 0 68175 1 0 68176 1 0 69177 1 0 69178 1 0 69179 1 0 M END