HMDB0054350 RDKit 3D TG(22:2(13Z,16Z)/14:0/O-18:0) 170169 0 0 0 0 0 0 0 0999 V2000 1.1109 -3.8677 -3.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -2.3738 -2.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 -2.0216 -3.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 -0.6102 -3.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2934 -0.0393 -2.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 1.3909 -2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 2.3990 -1.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 2.2793 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 3.0989 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3568 4.1050 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 4.4926 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0194 4.5046 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3297 4.7522 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 4.9128 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7962 5.0301 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1316 3.7117 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3649 2.6245 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5722 1.3010 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9026 0.2352 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9269 -1.0917 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2904 -2.2628 1.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -2.4502 2.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -1.5266 2.8463 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5207 -3.5348 3.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7498 -3.5969 4.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 -3.5216 4.5397 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6893 -2.9225 5.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 -2.2576 5.5049 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 -1.5952 6.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 -0.8046 6.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 0.2623 5.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -0.2766 3.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 0.8274 2.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 0.0340 1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4435 0.9500 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 0.1467 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 1.1323 -1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4749 0.4242 -3.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 1.4841 -4.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 0.8131 -5.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 0.0419 -6.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9865 0.6834 -6.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 1.4669 -6.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 1.9650 -6.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 2.7620 -5.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 3.9504 -5.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -4.4939 3.9746 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6152 -4.3545 2.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5364 -3.2132 2.3971 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 -5.5240 2.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 -5.0459 1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -6.1866 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 -5.7907 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 -4.7218 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 -4.3823 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2581 -3.3272 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1103 -3.3467 1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 -3.3115 2.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 -2.0987 3.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9385 -2.0732 4.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9098 -2.0326 5.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8006 -0.8183 5.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 -4.3662 -3.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6321 -4.3915 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 -3.9930 -4.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4951 -1.8481 -3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 -2.2598 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 -2.2566 -4.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -2.7460 -3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2645 0.0326 -4.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9751 -0.5081 -4.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1178 -0.5902 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 -0.1367 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4534 1.6820 -3.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2272 3.4313 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7136 1.2560 -0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9139 2.6182 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 2.8336 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 4.6721 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2853 5.5640 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2427 3.9209 -0.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 5.3220 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0272 3.5843 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5175 4.0240 -0.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 5.7417 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2926 5.8654 1.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5018 4.1154 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7043 5.7919 -0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5697 5.3096 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1212 3.9174 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4212 3.5329 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5918 2.5237 1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 2.9107 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3850 1.3818 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6523 0.9501 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 0.3844 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9741 0.4844 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7186 -1.0413 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9998 -1.3515 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3957 -2.2839 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1370 -3.1793 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 -2.8647 5.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 -4.6109 5.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0887 -2.6083 3.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 -2.3206 6.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 -3.7456 6.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 -2.3353 7.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5989 -0.9640 7.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 -0.2817 6.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 -1.4335 5.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 0.8740 4.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 0.9590 5.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -0.9690 3.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 -0.7336 3.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 1.3749 2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 1.4077 3.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 -0.5003 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2697 -0.6684 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 1.4502 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 1.7121 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9568 -0.4992 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6614 -0.5034 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9298 1.8259 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 1.7720 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 -0.0034 -3.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2565 -0.3170 -3.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8835 1.9263 -3.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 2.3017 -4.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 1.6161 -6.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 0.1787 -5.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 -0.8647 -5.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7128 -0.4843 -7.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 -0.1552 -7.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 1.3192 -7.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 0.9650 -5.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6032 2.3856 -5.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8015 2.5021 -7.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 1.0606 -7.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9213 3.1267 -6.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 2.1334 -5.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 3.6877 -4.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 4.7335 -5.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 4.4188 -6.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 -5.9685 3.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 -6.2858 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0928 -4.5713 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -4.3494 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5774 -7.0044 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 -6.6700 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 -5.4917 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 -6.6841 0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6159 -5.3046 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 -3.8605 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8452 -5.3275 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 -4.0626 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8945 -3.1320 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 -2.3379 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8272 -4.2088 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7673 -2.4097 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 -3.2565 3.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 -4.2077 3.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8344 -2.0008 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2549 -1.2003 2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 -1.2101 4.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2950 -2.9803 4.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5331 -2.9297 5.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3512 -2.0142 6.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8277 -1.0815 5.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4281 -0.0481 4.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8578 -0.3507 6.4841 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 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 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 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 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 26 47 1 0 47 48 1 0 48 49 2 0 48 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 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 7 75 1 0 8 76 1 0 8 77 1 0 9 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 19 96 1 0 19 97 1 0 20 98 1 0 20 99 1 0 21100 1 0 21101 1 0 25102 1 0 25103 1 0 26104 1 6 27105 1 0 27106 1 0 29107 1 0 29108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 41131 1 0 41132 1 0 42133 1 0 42134 1 0 43135 1 0 43136 1 0 44137 1 0 44138 1 0 45139 1 0 45140 1 0 46141 1 0 46142 1 0 46143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 60165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END