HMDB0007047 RDKit 3D DG(14:1(9Z)/18:3(9Z,12Z,15Z)/0:0) 100 99 0 0 0 0 0 0 0 0999 V2000 -12.3999 -0.4844 3.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5793 0.5888 2.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2272 0.0950 1.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7848 0.0139 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5752 0.4024 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7122 -0.8227 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2913 -0.8329 -2.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6561 0.2823 -3.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3306 -0.1256 -3.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2301 0.4839 -3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1739 1.6268 -2.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5049 1.6338 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0827 1.2735 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 -0.1597 -1.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2809 -0.4162 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 0.3547 -1.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 0.0700 -1.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4697 0.4580 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 1.6939 -0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -0.4890 0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2992 -0.0210 1.6795 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7258 -0.3827 2.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 -1.7505 2.8209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 -0.7409 2.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 -0.6056 1.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 0.5528 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7087 1.6361 1.0205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 0.5276 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 -0.8614 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4453 -1.1976 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5343 -0.3570 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7812 -0.2204 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7254 0.3585 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1313 0.4946 -1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8291 -0.7888 -1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9738 -1.1265 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7441 -0.1865 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9586 -0.6993 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7676 0.3823 1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0513 0.0173 3.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7610 -1.3159 3.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8291 -0.0086 3.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2504 -0.8351 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4112 1.4606 3.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1517 1.0147 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5533 -0.2228 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7715 -0.3660 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9903 1.2020 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5456 0.8516 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1906 -1.7267 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4024 -1.7643 -3.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2594 0.3303 -4.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8086 1.2820 -2.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2321 -0.9901 -4.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2522 0.1295 -3.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6272 2.4468 -3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1582 2.1540 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0725 0.9867 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6279 2.6685 -0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4199 1.9503 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7843 1.5615 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2374 -0.7332 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1335 -0.6144 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 -1.5100 -1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 -0.0789 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 1.4662 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7659 0.1519 -3.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 0.6788 -2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 -1.0011 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 1.0573 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 -0.1041 3.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6537 0.1889 2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 -2.1677 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 -1.8152 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 -0.3830 3.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 0.6533 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 1.3141 -0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2398 -1.1825 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 -1.5366 -0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8940 -2.2390 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -1.4091 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7476 -0.7237 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1773 0.7059 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3350 -1.2035 0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4748 0.4497 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1559 -0.2814 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2448 1.3493 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6848 1.2990 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9564 0.8552 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3341 -1.5762 -2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3807 -2.1236 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7726 -0.0910 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3648 0.8209 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5581 -1.6240 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0038 -0.8442 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2602 1.3539 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7033 0.4835 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8338 -1.0429 3.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4377 0.6694 4.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1207 0.2293 3.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 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 2 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 4 47 1 0 5 48 1 0 5 49 1 0 6 50 1 0 7 51 1 0 8 52 1 0 8 53 1 0 9 54 1 0 10 55 1 0 11 56 1 0 11 57 1 0 12 58 1 0 12 59 1 0 13 60 1 0 13 61 1 0 14 62 1 0 14 63 1 0 15 64 1 0 15 65 1 0 16 66 1 0 16 67 1 0 17 68 1 0 17 69 1 0 21 70 1 6 22 71 1 0 22 72 1 0 23 73 1 0 24 74 1 0 24 75 1 0 28 76 1 0 28 77 1 0 29 78 1 0 29 79 1 0 30 80 1 0 30 81 1 0 31 82 1 0 31 83 1 0 32 84 1 0 32 85 1 0 33 86 1 0 33 87 1 0 34 88 1 0 34 89 1 0 35 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