HMDB0051450 RDKit 3D TG(22:1(13Z)/16:0/22:4(7Z,10Z,13Z,16Z)) 181180 0 0 0 0 0 0 0 0999 V2000 6.0417 -2.2447 -1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7410 -2.3747 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0614 -3.6671 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 -3.8150 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -5.1391 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 -5.3400 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 -5.4822 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -5.4574 -2.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0752 -6.7751 -2.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2156 -6.8775 -3.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1299 -5.7708 -3.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4333 -5.9674 -3.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9375 -5.1069 -2.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3084 -3.8354 -1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0155 -3.7977 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4972 -2.9272 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3991 -1.8415 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7491 -0.4735 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7097 0.6580 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0946 1.9973 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 2.1423 1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9454 3.4837 1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2998 4.4335 1.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9949 3.7392 2.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 4.8419 3.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3629 5.4593 2.1527 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5776 6.6384 2.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 6.1003 3.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 6.7774 4.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3267 8.0030 4.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4092 6.0043 5.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 6.8040 5.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4818 5.8467 6.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 4.7342 7.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9994 3.7080 7.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6371 3.1376 6.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6018 2.0125 6.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 0.8359 7.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 0.4010 6.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -0.7604 7.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7651 -1.0871 6.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 -2.1888 6.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6284 -2.1294 6.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 -0.8830 6.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 -0.8645 5.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 -1.1577 4.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 -0.2693 3.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 -0.6444 2.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8371 0.2431 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -0.1396 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4884 0.0798 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1555 5.9882 1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 5.6092 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 4.7920 -0.3368 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4812 6.0424 -1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0306 5.1582 -2.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5505 3.7439 -2.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 2.8215 -3.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 1.4432 -3.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0519 0.4314 -4.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 0.7428 -5.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4558 -0.4191 -6.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3855 -0.0867 -8.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7746 -1.2493 -8.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5835 -1.0581 -10.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 0.0505 -10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 0.1723 -10.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 0.3660 -8.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 0.5119 -8.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7743 -1.6837 -2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7684 -1.7140 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3686 -3.2787 -2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0244 -2.4102 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0653 -1.5280 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6978 -4.5384 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8553 -3.7168 -2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1066 -2.9848 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 -3.8251 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0715 -5.1874 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8737 -5.9462 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -5.3709 0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 -5.6241 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -4.6052 -2.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -5.3322 -3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4282 -7.6477 -2.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 -7.9004 -3.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 -5.9342 -4.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7325 -4.7813 -3.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9659 -6.9027 -3.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9111 -5.3484 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9835 -3.0220 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3575 -3.6242 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3264 -4.6133 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1914 -3.0112 1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2913 -1.8580 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6954 -1.8540 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5292 -0.4772 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 -0.4436 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6053 0.5260 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9654 0.5554 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7519 2.8149 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 2.0565 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 1.3818 1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3240 1.9690 2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 4.5766 4.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 5.6022 3.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 4.7864 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 7.1168 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 7.3536 3.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8288 5.3477 5.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 5.3008 4.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8294 7.5913 5.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9566 7.2793 6.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9051 5.4272 5.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1789 6.4781 6.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0997 4.1856 6.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 5.1174 8.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4701 2.8740 8.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7338 4.1247 8.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2266 4.0008 5.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9256 2.8650 5.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5081 2.2991 7.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8981 1.5892 5.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -0.0228 7.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6098 1.1648 8.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0302 1.2579 6.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1285 0.1234 5.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 -1.6223 7.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 -0.5577 8.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2428 -1.4565 5.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2593 -0.1661 5.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 -3.2110 6.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -3.0237 7.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 -0.6867 7.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 -0.0632 6.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 0.1342 5.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 -1.5839 6.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 -1.2254 3.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 -2.2036 4.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 0.7782 3.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 -0.4400 4.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 -1.6820 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 -0.3023 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 0.0644 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5494 1.3144 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 0.3303 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0457 -1.2448 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0625 0.8798 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0387 -0.8521 -0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 0.4556 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 6.0176 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 7.0942 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4667 5.5564 -3.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 5.1626 -2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6594 3.7318 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 3.3441 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2741 3.2523 -4.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 2.7131 -3.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4845 1.0888 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 1.5173 -3.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 0.1307 -4.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 -0.5071 -4.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5661 1.6864 -5.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1249 0.8592 -6.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 -0.7214 -6.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 -1.3224 -6.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6859 0.7785 -8.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 0.1604 -8.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5754 -2.1081 -8.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -1.6779 -8.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 -2.0246 -10.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 -1.1049 -10.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1784 0.0304 -11.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2232 1.0666 -10.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 -0.7199 -10.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 1.0947 -10.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 -0.4670 -8.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 1.2777 -8.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9392 1.0930 -9.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -0.5256 -9.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 0.8926 -8.0000 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 2 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 1 0 29 30 2 0 29 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 2 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 26 52 1 0 52 53 1 0 53 54 2 0 53 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 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 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 20101 1 0 20102 1 0 21103 1 0 21104 1 0 25105 1 0 25106 1 0 26107 1 6 27108 1 0 27109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 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 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 51150 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 60162 1 0 61163 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