HMDB0294925 RDKit 3D DG(13:0/18:2(9Z,11E)+=O(13)/0:0) 100 99 0 0 0 0 0 0 0 0999 V2000 13.5149 0.7416 1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8061 -0.5294 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3396 -0.3741 1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5406 -1.5977 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -1.8813 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8794 -3.0593 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3924 -2.8502 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9767 -1.5709 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5053 -1.3620 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0519 -0.0619 -1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7457 1.1207 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4975 1.2422 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0627 1.4345 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7332 1.4655 1.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 1.5841 -0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 1.7867 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 0.7665 0.4263 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8383 -0.5288 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -1.1536 -0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 1.3461 0.3806 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1916 1.4886 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2242 1.0825 2.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 2.1398 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 1.0987 1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8556 1.8832 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1370 1.2260 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2712 0.3205 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6921 -0.0776 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5009 1.0376 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5176 2.3212 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5777 2.9333 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8648 2.5557 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0862 2.2034 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7590 1.0946 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0598 1.0524 -0.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2816 -0.0676 -1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7819 -1.1547 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9396 -1.5415 0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5215 -2.6457 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7168 -2.9782 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4351 0.4748 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8464 1.3294 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8517 1.3002 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9680 -0.6799 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2424 -1.3644 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2326 -0.2576 2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9494 0.5329 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4865 -1.4520 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9152 -2.4419 1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7647 -2.1630 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5458 -0.9769 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0652 -3.2647 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1630 -3.9284 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1549 -2.7839 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8721 -3.7006 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1366 -1.7101 -2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5353 -0.7084 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2742 -1.3333 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9586 -2.2278 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 0.0471 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3679 -0.0906 -2.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8212 1.0670 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3489 2.0391 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9222 0.4179 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0314 2.1615 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3056 1.8605 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4881 2.8208 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1018 0.5490 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -1.2289 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 -0.3553 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0897 -1.9014 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 2.8457 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7134 2.7496 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6389 0.4771 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 0.4491 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9711 2.4923 1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6106 2.6926 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9833 1.8286 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1689 0.4162 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6949 -0.6393 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8611 0.7410 -1.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7086 -0.9799 -1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1905 -0.2978 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4854 0.5880 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0423 1.0983 -2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5477 2.9113 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2693 3.9371 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2615 3.8990 -0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6832 2.9274 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4767 0.2499 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1140 -0.4527 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5236 -2.0688 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9273 -0.7907 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7820 -1.9010 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2248 -0.6145 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6421 -2.4117 1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2949 -3.5891 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9293 -4.0608 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5785 -2.5292 2.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6207 -2.4900 1.5569 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 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 17 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 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 1 41 1 0 1 42 1 0 1 43 1 0 2 44 1 0 2 45 1 0 3 46 1 0 3 47 1 0 4 48 1 0 4 49 1 0 5 50 1 0 5 51 1 0 6 52 1 0 6 53 1 0 7 54 1 0 7 55 1 0 8 56 1 0 8 57 1 0 9 58 1 0 9 59 1 0 10 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 12 64 1 0 12 65 1 0 16 66 1 0 16 67 1 0 17 68 1 1 18 69 1 0 18 70 1 0 19 71 1 0 23 72 1 0 23 73 1 0 24 74 1 0 24 75 1 0 25 76 1 0 25 77 1 0 26 78 1 0 26 79 1 0 27 80 1 0 27 81 1 0 28 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 30 86 1 0 31 87 1 0 32 88 1 0 33 89 1 0 36 90 1 0 36 91 1 0 37 92 1 0 37 93 1 0 38 94 1 0 38 95 1 0 39 96 1 0 39 97 1 0 40 98 1 0 40 99 1 0 40100 1 0 M END