HMDB0093613 RDKit 3D DG(16:0/0:0/13:0) 99 98 0 0 0 0 0 0 0 0999 V2000 -13.9345 2.7168 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9425 1.2773 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6449 0.6478 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6048 -0.7848 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5276 -1.5828 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1442 -1.1878 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5803 0.0444 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1487 0.2020 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2298 -0.9221 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8631 -0.5604 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 -1.5717 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 -1.8526 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9309 -0.6269 -2.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7205 -0.0667 -1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 -1.1342 -1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 -0.5216 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5793 -0.2560 -1.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6001 -0.2678 0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 0.2452 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 1.6803 1.4179 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2304 2.0080 2.6446 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 1.9831 0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6758 1.1695 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 1.0785 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 1.7912 2.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7235 0.0425 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4912 0.0390 2.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6285 -0.8576 2.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8346 -0.6488 1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7975 -0.7010 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2643 -0.5873 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8030 0.7233 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2254 0.8981 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0735 -0.2169 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5018 -0.0513 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5319 -0.1005 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0013 0.0647 -2.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4483 2.9063 -0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9928 3.0747 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3596 3.2839 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7714 0.7229 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8527 1.1299 1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8732 1.1848 0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5738 0.8348 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6268 -0.8772 1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6093 -1.2484 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6077 -2.6768 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6553 -1.6934 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0055 -1.1059 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4310 -2.0315 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4817 -0.0593 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0603 0.9936 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7379 1.1153 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0849 0.4359 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5140 -1.9069 -0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1097 -0.9961 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0303 -0.5257 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5897 0.4708 -0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1400 -2.5333 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8997 -1.2777 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 -2.6391 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3330 -2.2011 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6912 0.1480 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5976 -0.9633 -3.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3569 0.7784 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9396 0.2779 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3069 -1.4271 -2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 -2.0173 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3451 0.2034 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 -0.4059 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 2.2965 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 2.7356 3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 2.1344 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9705 3.0632 0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1277 -0.9249 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2288 0.2355 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 1.1079 2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7336 -0.2267 3.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9438 -0.7459 3.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2726 -1.9473 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2949 0.3371 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6398 -1.3884 2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3024 -1.5795 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3679 0.2572 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1934 -0.6127 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7793 -1.4746 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9775 0.6813 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1479 1.5501 0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5777 1.8929 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1400 0.8660 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6842 -1.2169 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0842 -0.1582 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1449 -0.8085 0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8345 0.9428 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1438 -1.0819 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9636 0.6906 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5907 -0.7937 -1.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0886 0.0925 -3.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3576 0.9884 -1.5696 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 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 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 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 0 2 42 1 0 3 43 1 0 3 44 1 0 4 45 1 0 4 46 1 0 5 47 1 0 5 48 1 0 6 49 1 0 6 50 1 0 7 51 1 0 7 52 1 0 8 53 1 0 8 54 1 0 9 55 1 0 9 56 1 0 10 57 1 0 10 58 1 0 11 59 1 0 11 60 1 0 12 61 1 0 12 62 1 0 13 63 1 0 13 64 1 0 14 65 1 0 14 66 1 0 15 67 1 0 15 68 1 0 19 69 1 0 19 70 1 0 20 71 1 6 21 72 1 0 22 73 1 0 22 74 1 0 26 75 1 0 26 76 1 0 27 77 1 0 27 78 1 0 28 79 1 0 28 80 1 0 29 81 1 0 29 82 1 0 30 83 1 0 30 84 1 0 31 85 1 0 31 86 1 0 32 87 1 0 32 88 1 0 33 89 1 0 33 90 1 0 34 91 1 0 34 92 1 0 35 93 1 0 35 94 1 0 36 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 37 99 1 0 M END