HMDB0110045 RDKit 3D TG(19:0/14:0/20:0) 170169 0 0 0 0 0 0 0 0999 V2000 1.2546 8.4648 4.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 7.2939 4.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 5.9839 4.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 4.8003 3.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 3.5095 4.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 2.2778 3.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 2.1873 2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7098 0.9737 1.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.7931 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 1.9686 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9333 1.9056 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4261 0.7741 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9054 0.8204 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7460 0.6614 0.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6856 -0.6546 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1337 -1.7864 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1644 -3.0915 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8542 -3.5739 1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1589 -4.9010 2.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9774 -5.5154 3.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1034 -6.5227 3.9802 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6988 -5.0395 3.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5102 -5.4550 3.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0243 -6.8437 3.3721 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5068 -6.7100 3.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -5.7256 2.9671 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -5.0450 2.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0201 -5.3379 3.6398 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 -4.0428 1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 -3.0971 1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 -2.3181 3.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 -1.3313 3.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 -0.2799 2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1129 -0.6062 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8854 0.5564 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 1.8454 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0811 2.9384 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 2.6469 -2.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9378 3.6945 -2.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 5.1011 -2.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 6.0826 -3.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9287 5.8483 -4.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 6.7795 -5.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 8.2348 -5.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 9.0311 -6.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 8.6877 -6.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 -7.1943 2.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2439 -8.4219 1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 -9.3188 2.3037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 -8.8148 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2261 -7.8700 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6779 -6.4627 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 -6.2490 -1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2763 -4.7548 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 -4.3062 -1.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 -4.6044 -3.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9403 -4.1583 -3.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1598 -2.6992 -3.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1488 -1.7926 -4.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -1.8767 -5.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8531 -0.8884 -6.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5792 -0.9228 -7.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 8.5024 5.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 9.4307 4.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 8.3308 5.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 7.3711 4.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 7.3775 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 6.0065 4.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 5.9373 5.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 4.9330 2.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4272 4.8438 3.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 3.5144 4.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8024 3.4959 5.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4227 2.2441 3.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 1.3970 4.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 2.1940 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8531 3.0760 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 1.1350 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 0.0310 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 -0.1499 0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 0.6896 2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 2.8445 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 2.2502 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 2.9037 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 1.8075 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 -0.1737 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 0.9882 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2626 0.0926 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1519 1.8194 -0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6370 1.4739 1.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8218 0.7631 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3937 -0.5980 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7037 -0.8914 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1881 -1.5255 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5729 -1.7961 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9172 -2.9819 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6373 -3.8871 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 -3.7229 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4671 -2.8201 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5350 -5.5798 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0009 -4.7179 3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7048 -4.7642 3.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 -5.2862 4.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 -7.6370 3.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4183 -6.3195 4.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 -7.6950 3.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 -3.4119 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 -4.6004 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3383 -3.5208 1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1102 -2.3495 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3171 -2.9978 3.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 -1.7297 3.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -0.7929 4.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4969 -1.8203 3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 0.5909 2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 0.2015 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 -1.5340 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2791 -0.5999 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 0.2271 -1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8067 0.6418 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 2.1595 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6218 1.8304 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5579 3.8692 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 3.0315 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6598 2.7127 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2598 1.6593 -2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2832 3.4626 -4.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8239 3.5811 -3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3844 5.2566 -2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 5.3115 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7940 7.1114 -3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 5.8421 -3.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 4.8219 -5.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0036 5.9426 -5.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 6.4792 -5.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 6.5711 -6.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 8.5519 -4.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 8.5467 -5.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 10.1181 -6.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7908 8.7687 -7.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 8.8088 -5.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 9.4677 -6.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 7.6829 -6.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 -9.0311 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 -9.7999 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8239 -7.8980 -0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 -8.2588 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -5.9365 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 -5.9207 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8373 -6.8349 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 -6.4984 -2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -4.5272 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -4.1819 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 -3.1867 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 -4.6773 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 -5.6987 -3.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7868 -4.0663 -3.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7439 -4.6731 -3.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 -4.5261 -5.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2096 -2.4706 -4.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2186 -2.4817 -2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 -0.7399 -4.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 -1.9053 -3.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8657 -1.5707 -6.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6482 -2.8586 -6.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9138 -1.1763 -5.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0999 0.1452 -5.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 0.1188 -8.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7193 -1.5679 -8.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4835 -1.2406 -8.3039 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 1 0 7 8 1 0 8 9 1 0 9 10 1 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 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 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 24 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 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 23102 1 0 23103 1 0 24104 1 1 25105 1 0 25106 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