HMDB0048520 RDKit 3D TG(16:1(9Z)/20:0/22:5(7Z,10Z,13Z,16Z,19Z)) 173172 0 0 0 0 0 0 0 0999 V2000 -3.2870 3.8447 5.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8021 2.4042 6.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 1.7053 7.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 0.6389 7.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 -0.0424 5.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 -0.0599 5.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0138 -1.1271 5.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6801 -2.4536 5.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 -3.1159 6.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 -4.2425 6.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 -5.0905 5.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 -5.2901 5.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 -4.9717 4.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -4.3710 3.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 -5.4201 2.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 -5.2428 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 -4.0530 1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 -3.6278 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0471 -2.5037 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8116 -2.0940 -2.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -1.4563 -2.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 -0.1237 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 0.0873 -0.6033 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 0.9605 -2.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 2.2934 -2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6576 3.2377 -3.3191 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8314 4.6557 -2.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 5.0417 -2.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 6.3860 -1.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 7.1540 -2.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7675 6.9700 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6531 8.4485 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 9.1888 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 8.5361 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7039 9.2636 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 8.4634 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5348 8.2559 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7536 7.4130 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7819 6.2667 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 5.7211 -2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1165 4.4226 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 4.6842 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 3.4103 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 3.6292 1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 4.6737 1.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 2.9662 -3.9467 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 2.6072 -5.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 2.4985 -5.9323 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 2.3772 -5.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 2.1392 -5.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 0.9251 -4.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4711 0.9339 -3.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 -0.2284 -2.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6937 -0.3962 -1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 -1.6300 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 -1.7844 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 -2.9715 1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2483 -4.2755 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 -4.5360 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 -5.8658 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 -6.0528 -1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3331 -7.3412 -2.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6852 -7.4554 -3.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 -6.3547 -4.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3942 -6.5200 -4.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 -7.8015 -5.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9467 -7.9184 -5.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 3.8798 5.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5514 4.3221 6.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7765 4.3017 5.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9224 1.8927 5.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8822 2.5737 6.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 2.0920 8.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 0.1304 7.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 -0.9717 5.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 0.5227 4.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 0.9164 5.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 -1.1080 5.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 -2.9909 4.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 -2.4721 5.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -2.5384 7.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 -4.5507 7.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 -6.0962 5.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -4.6718 4.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 -5.7418 6.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 -5.1592 4.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 -4.0769 3.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 -3.4556 3.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3035 -6.3781 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8466 -6.1102 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3765 -3.1862 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5891 -4.2968 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0757 -3.3381 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2961 -4.4776 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0847 -2.9056 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9916 -1.6340 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 -3.0293 -2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6543 -1.4266 -2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 -2.0944 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -1.2927 -3.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 2.2772 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8728 2.5625 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 3.0374 -4.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8031 4.8595 -2.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 5.3248 -3.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 6.5254 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0444 6.8761 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6437 8.9282 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 8.5199 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0623 9.2286 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 10.2173 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 7.4896 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9723 8.5838 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 10.2850 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 9.3834 1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8694 7.4718 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7031 9.0077 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 9.2838 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8106 8.0375 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5988 7.7969 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7002 5.6502 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1400 5.3507 -3.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 6.3095 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2528 4.0858 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8508 3.6072 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 5.3705 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3864 5.0980 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7792 2.5899 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 3.0219 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0612 2.6861 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3001 3.9289 2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 4.4032 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 5.6898 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 4.6114 2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0475 1.5431 -6.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1608 3.2806 -6.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 3.0581 -4.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1045 2.1027 -5.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 0.8354 -3.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 0.0075 -4.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 1.8684 -2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3201 1.0005 -4.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 -1.1777 -3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 -0.0255 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -0.5400 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 0.4862 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0486 -1.4350 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1172 -2.4487 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 -1.8760 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9707 -0.8748 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4246 -3.0543 2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -2.8644 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1415 -4.3336 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 -5.0824 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -4.6414 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -3.7166 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 -5.7843 -1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 -6.6922 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 -5.1885 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1024 -6.0312 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 -8.2046 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 -7.4336 -3.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4318 -7.4132 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7764 -8.4697 -3.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 -6.4329 -4.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 -5.3618 -3.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5122 -5.6507 -5.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2063 -6.4888 -3.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 -7.7455 -6.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 -8.6638 -4.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6517 -7.5664 -5.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1054 -7.3849 -6.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1584 -8.9978 -6.1260 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 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 2 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 26 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 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 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 21 99 1 0 21100 1 0 25101 1 0 25102 1 0 26103 1 6 27104 1 0 27105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 36116 1 0 36117 1 0 37118 1 0 37119 1 0 38120 1 0 39121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 42126 1 0 42127 1 0 43128 1 0 43129 1 0 44130 1 0 44131 1 0 45132 1 0 45133 1 0 45134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 53144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 56149 1 0 56150 1 0 57151 1 0 57152 1 0 58153 1 0 58154 1 0 59155 1 0 59156 1 0 60157 1 0 60158 1 0 61159 1 0 61160 1 0 62161 1 0 62162 1 0 63163 1 0 63164 1 0 64165 1 0 64166 1 0 65167 1 0 65168 1 0 66169 1 0 66170 1 0 67171 1 0 67172 1 0 67173 1 0 M END