HMDB0051809 RDKit 3D TG(22:1(13Z)/18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z)) 171170 0 0 0 0 0 0 0 0999 V2000 -3.6399 6.8819 -1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 5.5588 -1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 4.9504 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1104 4.7129 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 5.0239 -0.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 3.7773 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8316 3.2335 -2.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 3.8819 -3.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 2.9387 -4.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 2.6295 -5.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 3.1491 -6.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 2.2587 -7.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 1.2376 -6.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 1.5389 -6.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2486 1.9143 -4.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6298 2.2352 -4.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 2.4127 -2.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 1.1184 -2.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 0.0931 -2.8251 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.8918 -0.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1416 -0.5116 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4772 -1.1091 -0.1850 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6353 -2.5204 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 -3.4368 0.4243 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 -4.8002 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9975 -5.0645 -0.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 -5.9273 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 -5.6434 2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 -5.0917 1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 -6.0631 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 -5.7032 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5066 -4.5757 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -3.2438 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -2.1742 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 -2.0488 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 -0.9475 -2.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 -0.8960 -1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4879 -2.2102 -2.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2019 -2.9482 -1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5306 -2.5342 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9855 -2.4788 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8282 -1.5848 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4567 -0.1397 -0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3927 0.6993 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4841 0.3053 -2.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2159 0.3621 -3.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5760 1.7111 -3.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0132 -0.6704 1.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 0.1573 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6512 0.5629 0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6073 0.5712 2.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6017 0.1772 3.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0816 0.5176 4.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 0.1415 6.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 0.8175 6.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 2.3116 6.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 2.8993 6.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5421 4.3611 6.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 5.1821 5.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2543 4.7604 4.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1103 5.3558 4.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2064 4.6850 4.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3431 3.2258 4.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0908 2.7235 3.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 1.8549 2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 1.2275 2.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 -0.3098 2.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 7.2895 -1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8389 7.5490 -0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3269 6.6963 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 4.8969 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 5.6934 -2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 4.6751 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 4.2591 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2757 5.6909 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7392 5.6054 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 3.2461 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 2.2935 -2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9623 4.3926 -4.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4819 4.7182 -3.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 2.4641 -3.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 1.9110 -6.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 3.7965 -7.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 3.8784 -6.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8303 2.9967 -8.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 1.8069 -8.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 0.4183 -6.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 0.6475 -7.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 0.6113 -6.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 2.3101 -6.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 1.1122 -4.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 2.8815 -4.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0127 3.1860 -4.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3619 1.4420 -4.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3824 2.7038 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 3.2026 -2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 -1.0240 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 -0.5316 0.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 -0.5685 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1632 -2.7706 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7349 -2.7548 -0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0113 -6.3819 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5914 -6.7900 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -4.8942 2.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 -6.5372 2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 -5.0912 2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 -4.0814 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 -7.0371 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7153 -6.2801 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9668 -5.5072 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 -6.6131 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 -4.5532 -0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0335 -4.8787 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 -2.8961 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -3.2340 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 -2.5147 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 -1.2350 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 -1.7696 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 -3.0010 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 -1.1979 -3.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -0.0012 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2484 -0.1443 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2063 -0.4549 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2728 -2.5626 -3.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5717 -3.9338 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9640 -1.6649 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1232 -3.3958 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0731 -2.1481 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4293 -3.5254 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8942 -1.6473 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9243 -1.9649 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4289 0.1021 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5819 0.2151 0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4238 0.6422 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0652 1.7504 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9034 -0.7207 -2.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2136 0.9939 -3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4918 -0.4300 -3.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5090 0.1004 -4.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1903 2.0984 -2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 1.6442 -4.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2726 2.4716 -4.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8009 1.6540 2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5818 0.0636 2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3238 -0.8770 3.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6815 0.7750 3.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3573 1.6053 4.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 -0.0484 5.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 -0.9625 5.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6148 0.1554 7.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 0.5030 5.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2031 0.4314 6.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3945 2.5052 7.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 2.7970 5.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 2.4995 5.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 2.4934 7.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 4.8261 7.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0971 6.2896 5.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 5.3332 3.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 3.7320 3.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1746 6.4866 4.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 5.2695 4.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 2.7793 4.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8472 2.8904 5.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1071 3.0893 2.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 1.5047 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 1.3903 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 1.4846 3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 -0.5546 3.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -0.6795 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 -0.7589 2.7626 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 23 24 1 0 24 25 1 0 25 26 2 0 25 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 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 45 46 1 0 46 47 1 0 22 48 1 0 48 49 1 0 49 50 2 0 49 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 2 0 59 60 1 0 60 61 1 0 61 62 2 0 62 63 1 0 63 64 1 0 64 65 2 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 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 21 97 1 0 21 98 1 0 22 99 1 6 23100 1 0 23101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 39125 1 0 40126 1 0 40127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 43132 1 0 43133 1 0 44134 1 0 44135 1 0 45136 1 0 45137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 47142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 59158 1 0 60159 1 0 60160 1 0 61161 1 0 62162 1 0 63163 1 0 63164 1 0 64165 1 0 65166 1 0 66167 1 0 66168 1 0 67169 1 0 67170 1 0 67171 1 0 M END