HMDB0052676 RDKit 3D TG(18:2(9Z,12Z)/20:3n6/20:4(8Z,11Z,14Z,17Z)) 167166 0 0 0 0 0 0 0 0999 V2000 0.8138 1.3536 -3.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 1.3165 -3.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 2.6551 -3.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 3.0774 -2.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8441 2.2320 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2918 1.9575 -1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9602 2.2476 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5305 2.8838 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3519 4.0952 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9904 5.2877 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6879 5.9272 1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 7.0548 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 7.2762 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 6.4751 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.1154 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 5.3777 -1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 5.0786 -2.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 4.3963 -2.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 4.1384 -4.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 3.4967 -4.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8591 4.1699 -5.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 2.1677 -4.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4165 1.6151 -4.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5101 0.1277 -4.2998 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6217 0.0003 -2.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5971 0.4013 -2.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3582 -0.1026 -1.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 -1.1295 -2.4896 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 0.5546 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -0.0993 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 0.7506 1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3106 0.2186 2.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6235 0.1314 3.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 -0.3023 4.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 0.6747 5.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 1.1939 5.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 2.4690 5.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4295 3.5273 5.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 4.3086 4.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9732 4.6024 3.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1693 4.1917 4.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 3.3693 4.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9835 3.8636 2.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3107 4.1390 1.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6210 2.9306 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5182 -0.6002 -4.9337 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 -1.5362 -5.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0583 -1.6637 -6.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 -2.3479 -6.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4567 -2.0221 -6.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6055 -2.1336 -5.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 -3.5137 -5.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3457 -3.6248 -3.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 -5.0869 -3.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 -5.2773 -2.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 -5.7747 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 -6.2247 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 -7.6784 -0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -8.2250 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 -7.4649 1.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6811 -7.3844 3.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4662 -7.8761 3.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3498 -8.6619 2.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -7.9656 2.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4306 -7.7613 3.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7434 -7.0685 3.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6298 -7.8807 2.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 2.0700 -3.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 1.6267 -4.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 0.3088 -3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 0.8651 -4.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6757 0.5895 -3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8273 3.3484 -4.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0835 4.0583 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 1.3103 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 2.8326 -0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7853 1.4656 -2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0554 1.9667 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7726 2.1312 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4654 3.0682 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4664 3.8614 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 6.0264 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 5.1872 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 6.3348 2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2367 7.8080 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 8.2189 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2762 7.0930 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1712 5.5354 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 7.0815 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5414 5.5492 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 4.4586 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 6.0862 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 4.4151 -3.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 6.0137 -3.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 3.4813 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 5.1659 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 5.1516 -4.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 3.5676 -4.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2346 2.2044 -4.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5934 1.6491 -5.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5527 -0.1902 -4.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5812 0.4914 -2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8222 -1.1171 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 0.3674 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 1.6208 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -1.1287 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4114 -0.0223 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 0.7863 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 1.7883 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4883 0.6758 3.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 -0.8732 2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 -0.5345 2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 1.1654 3.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 -0.6462 5.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -1.2583 4.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 0.0331 6.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 1.3721 6.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 0.4323 5.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 2.7730 5.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 3.2844 6.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 4.3085 6.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0658 4.7182 3.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0658 5.1981 3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9914 3.8791 5.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7384 5.2060 4.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8592 2.3200 3.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0183 3.2296 4.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4715 4.8546 3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9034 3.2169 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 5.0543 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1547 4.3549 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4178 2.1593 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7159 3.3179 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2431 2.4339 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 -3.4468 -6.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2686 -2.2561 -7.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3804 -0.9383 -7.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 -2.5653 -7.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 -1.3956 -4.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 -1.7850 -5.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4956 -4.0136 -4.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 -4.1354 -5.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0642 -2.9948 -2.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -3.3194 -3.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 -5.7097 -4.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6476 -5.3655 -3.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 -4.9925 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 -5.8712 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 -5.5940 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 -6.1212 -1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2365 -8.3310 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9112 -9.3230 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 -6.4512 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4104 -7.9786 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 -6.8007 3.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -7.6940 4.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 -9.5608 3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 -9.1221 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 -7.0016 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2904 -8.6988 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6673 -8.7294 4.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 -7.1360 4.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -6.0506 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -6.9336 4.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6071 -7.3689 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8742 -8.8652 2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1651 -7.9779 1.5317 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 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 2 0 37 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 24 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 2 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 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 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 23 99 1 0 23100 1 0 24101 1 6 25102 1 0 25103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 37119 1 0 38120 1 0 38121 1 0 39122 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 56148 1 0 57149 1 0 57150 1 0 58151 1 0 59152 1 0 60153 1 0 60154 1 0 61155 1 0 62156 1 0 63157 1 0 63158 1 0 64159 1 0 64160 1 0 65161 1 0 65162 1 0 66163 1 0 66164 1 0 67165 1 0 67166 1 0 67167 1 0 M END