HMDB0299600 RDKit 3D DG(i-18:0/20:4(5Z,7E,11Z,14Z)-OH(9)/0:0) 119118 0 0 0 0 0 0 0 0999 V2000 -17.9879 1.3770 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1499 0.2332 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6905 0.4095 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9329 -0.7673 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4473 -0.6544 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6782 -1.7953 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9594 -2.6465 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8780 -2.5122 -1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6329 -2.2188 -1.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4464 -1.9685 -1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0344 -1.9103 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4869 -0.5176 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5097 0.4373 0.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0431 -0.5316 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7882 -0.5497 2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6999 -0.5587 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 -0.5694 1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 -0.5746 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 -0.4867 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 0.7625 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0295 1.9359 -0.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 3.0673 -1.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8195 1.8670 -0.2704 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 3.0635 -0.0039 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8830 3.1771 1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 4.3595 1.7373 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1884 3.0802 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 1.9814 -0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 1.7105 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6953 2.4576 -1.7211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 0.5465 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8869 0.9721 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8766 1.9816 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7254 1.4418 -0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4948 0.2253 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3792 -0.3801 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4153 0.5549 -1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3569 1.0635 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1210 -0.0394 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0257 0.6114 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8258 -0.4084 1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7143 -1.2499 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7262 -0.4321 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5973 -1.3207 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3589 -2.3229 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2372 -1.5711 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2658 -3.1140 -0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8291 2.3217 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7485 1.4812 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.0395 1.0972 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4898 -0.6767 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2523 0.1036 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5980 0.3921 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2901 1.3807 0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1378 -0.8039 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3111 -1.6817 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2078 -0.3584 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1159 0.2449 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6772 -1.9846 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4783 -3.4704 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1693 -3.5723 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7479 -1.9252 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6633 -2.1956 -3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6667 -1.7793 -2.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6698 -2.2599 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0951 -2.5589 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6774 -0.1978 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1490 1.2909 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7946 -0.5269 2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5426 -0.5584 3.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8630 -0.5931 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 -0.5750 2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6193 0.3047 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6031 -1.4604 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 -0.7648 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0136 -1.3324 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8897 1.0275 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 0.6992 -2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7038 3.9300 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 2.2966 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8647 3.1982 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7456 4.1613 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 3.0616 -1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 4.0126 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 -0.2498 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 0.0923 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 0.1127 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2594 1.5050 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 2.3549 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3121 2.8732 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 1.2206 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4684 2.2514 -1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0891 0.5530 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 -0.5590 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8036 -1.3050 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7330 -0.6983 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0225 -0.0225 -2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9123 1.4072 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7926 1.6846 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1167 1.6977 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4601 -0.7526 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6610 -0.6059 -0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3756 1.1272 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6470 1.4023 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1109 -1.0918 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4172 0.0659 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1540 -1.9283 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3020 -1.9021 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3873 0.1213 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2495 0.3175 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3743 -0.6583 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0606 -1.7927 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7073 -3.0346 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3653 -0.5263 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2403 -2.0354 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7853 -1.5865 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2096 -2.5625 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5607 -4.0832 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7664 -3.3363 -1.9496 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 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 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 24 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 1 0 43 44 1 0 44 45 1 0 45 46 1 0 45 47 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 10 64 1 0 11 65 1 0 11 66 1 0 12 67 1 0 13 68 1 0 14 69 1 0 15 70 1 0 16 71 1 0 17 72 1 0 18 73 1 0 18 74 1 0 19 75 1 0 19 76 1 0 20 77 1 0 20 78 1 0 24 79 1 6 25 80 1 0 25 81 1 0 26 82 1 0 27 83 1 0 27 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 38 99 1 0 38100 1 0 39101 1 0 39102 1 0 40103 1 0 40104 1 0 41105 1 0 41106 1 0 42107 1 0 42108 1 0 43109 1 0 43110 1 0 44111 1 0 44112 1 0 45113 1 0 46114 1 0 46115 1 0 46116 1 0 47117 1 0 47118 1 0 47119 1 0 M END