HMDB0045717 RDKit 3D TG(20:0/18:1(11Z)/18:1(9Z)) 175174 0 0 0 0 0 0 0 0999 V2000 -5.9644 5.9112 -1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5672 4.9628 -2.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6338 3.7717 -2.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1246 2.7575 -3.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2457 1.5782 -3.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 0.7128 -2.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3278 0.1431 -2.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8604 0.3164 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2591 1.0946 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0367 0.2198 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0722 -0.8946 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 -1.7889 2.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8548 -2.8910 1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7398 -3.7393 3.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7684 -4.8625 3.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3316 -4.3818 2.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 -5.6240 2.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 -5.2365 2.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 -4.0273 2.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -6.1364 2.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3766 -5.9249 2.5053 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9688 -6.2828 1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 -5.3186 0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0449 -4.0303 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 -3.7369 1.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6431 -3.0020 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5042 -1.7325 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 -0.7385 -1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 0.5403 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 1.3402 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 1.8295 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 2.7451 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 3.9619 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 5.1597 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 5.4096 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 6.1463 1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 6.4689 1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 5.2620 2.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 5.6151 2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 6.3366 4.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 6.6899 4.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3432 5.4631 5.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 -6.4043 3.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7549 -5.7546 4.8568 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -4.4268 5.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 -3.6445 4.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 -3.8439 6.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 -2.3406 6.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 -1.8376 5.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 -0.3457 5.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 0.2336 4.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 -0.4128 2.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 0.1520 2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 -0.6864 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 -0.2524 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 -1.1427 -1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -0.7188 -2.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 -1.5563 -3.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 -1.5347 -4.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 -0.1767 -4.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 -0.2494 -5.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 -1.1424 -6.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 -1.2058 -7.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 0.1141 -7.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 -0.1412 -8.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6830 6.8933 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0346 5.5253 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6887 6.0290 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5292 5.4780 -3.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5833 4.6406 -2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4572 3.4359 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6838 4.1943 -3.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2045 2.5061 -3.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1140 3.2759 -4.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 1.9317 -4.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6638 0.9205 -4.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4410 -0.1766 -2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4140 1.1350 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8499 -0.4717 -2.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8469 -0.1440 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3780 1.6855 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0433 1.8318 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7115 0.8511 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0426 -0.2043 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5298 -1.4693 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1311 -0.4164 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5301 -1.1720 3.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8442 -2.2127 2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3072 -3.5041 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9076 -2.4743 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -3.1029 3.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7580 -4.2105 3.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 -5.3524 4.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0661 -5.5904 2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -3.8642 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 -3.6505 3.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -6.2668 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6059 -6.2016 3.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 -4.7742 2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 -7.2830 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 -6.1780 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 -3.2970 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 -2.6478 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3988 -1.3773 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5673 -2.0529 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 -1.2189 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9579 -0.6474 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 1.1890 -2.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8624 0.3109 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3615 0.8280 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4297 2.2604 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8061 1.1137 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7546 2.5114 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6975 2.1269 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 2.8332 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5267 3.8191 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 6.0431 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 6.1844 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 4.5824 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 5.5601 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 7.1224 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9477 6.9408 2.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 7.2579 1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 4.7260 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4448 4.6312 2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 6.2274 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 4.6705 3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 7.2658 3.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 5.6693 4.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0873 7.4311 4.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 7.1745 5.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6929 4.6122 5.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0178 5.7156 6.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9468 5.2465 4.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 -6.3734 3.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9457 -7.5100 3.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -4.1519 6.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 -4.2031 7.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2589 -1.9334 7.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4416 -2.0108 6.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 -2.3916 4.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 -2.0154 5.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4669 -0.0726 4.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 0.1246 6.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 0.1490 4.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 1.3009 4.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 -0.2797 2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 -1.4810 3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6665 0.1123 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 1.1684 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 -1.7458 1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -0.7392 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5387 -0.4713 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 0.8079 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -1.0874 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 -2.1937 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 -0.9007 -2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1632 0.3464 -2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 -2.6337 -3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 -1.2055 -4.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -2.1647 -5.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 -2.0604 -3.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0928 0.2079 -5.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 0.5724 -4.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 0.7696 -5.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 -0.6239 -4.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 -2.1983 -6.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 -0.8070 -7.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1899 -1.8568 -8.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 -1.6743 -6.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0254 0.7740 -7.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1489 0.6526 -8.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0155 -0.5563 -9.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7692 0.7779 -8.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 -0.8688 -7.9503 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 2 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 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 2 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 21 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 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 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 21 99 1 1 22100 1 0 22101 1 0 26102 1 0 26103 1 0 27104 1 0 27105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 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 38125 1 0 39126 1 0 39127 1 0 40128 1 0 40129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 42134 1 0 43135 1 0 43136 1 0 47137 1 0 47138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 59162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 62167 1 0 62168 1 0 63169 1 0 63170 1 0 64171 1 0 64172 1 0 65173 1 0 65174 1 0 65175 1 0 M END