HMDB0049900 RDKit 3D TG(18:1(9Z)/18:1(11Z)/O-18:0) 170169 0 0 0 0 0 0 0 0999 V2000 8.0826 -2.9495 2.9102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2808 -3.3443 4.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5889 -4.6868 3.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5399 -5.8219 3.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9555 -7.1618 3.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0169 -7.5080 2.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8095 -6.7493 2.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 -6.1333 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2712 -6.1304 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 -4.7185 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 -4.7108 -1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 -3.2938 -1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7472 -2.4067 -2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8604 -2.8162 -3.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7091 -1.8447 -3.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7592 -2.0948 -4.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 -1.0856 -4.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 -1.3413 -3.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9448 -2.4724 -2.6219 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0255 -0.4021 -2.6274 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 -0.8142 -1.3669 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0408 -0.3575 -1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 -0.8304 -0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0967 -2.1966 -0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0241 -2.8254 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 -4.3138 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7325 -4.5703 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1346 -4.2745 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8097 -3.0176 -1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4347 -1.7428 -1.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3811 -1.7321 -3.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1829 -0.2708 -3.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0955 -0.1095 -5.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9578 -0.5808 -6.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6289 0.1161 -5.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7988 1.5716 -6.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6577 2.4750 -6.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 2.6818 -4.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8274 3.7457 -5.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 4.0526 -3.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 2.9001 -3.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 -0.0711 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 -0.2139 0.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 -0.0461 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8315 0.4819 1.8841 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 -0.5061 3.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5258 0.6175 4.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 1.7385 4.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 2.9055 4.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7015 3.9533 5.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 5.1560 5.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 6.0971 5.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 5.5235 4.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0284 5.6910 3.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 6.4680 2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5744 5.6725 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 4.5904 1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9883 3.8114 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8242 4.6735 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 5.3624 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7733 6.2082 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 7.3013 -1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0215 -3.5403 2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4069 -1.8773 3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5294 -2.9269 1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9136 -3.2550 4.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4647 -2.5828 4.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 -4.8628 4.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 -4.6085 3.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2315 -5.5618 2.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2592 -5.8417 4.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -7.9312 3.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4639 -7.3721 4.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 -8.5874 2.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6342 -7.6525 1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 -6.7059 3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5198 -5.5611 1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0639 -6.8522 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 -6.4108 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 -4.0764 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2424 -4.3242 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4461 -5.2982 -1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 -5.1138 -2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -2.8445 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4978 -3.3817 -2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 -2.2289 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1474 -1.3975 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 -3.8124 -3.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 -2.7555 -4.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1312 -1.8490 -2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0887 -0.7850 -3.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2587 -1.8753 -5.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3139 -3.0932 -4.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -1.3105 -5.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 -0.0532 -4.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 -1.8393 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 -0.6901 -2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 0.7622 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0801 -2.6690 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 -2.4162 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 -2.7915 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9385 -2.2858 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1344 -4.7463 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7621 -4.7606 0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1217 -4.1771 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6156 -5.7085 -1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2806 -4.5240 -2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8280 -5.0863 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9031 -3.2009 -1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0890 -2.8425 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3133 -1.0291 -1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5871 -1.1891 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3521 -2.0372 -3.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 -2.3986 -3.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 0.2074 -3.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1151 0.2357 -3.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3487 0.9692 -5.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0527 -0.6200 -5.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7928 -1.6766 -5.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1483 -0.5005 -7.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 -0.2835 -6.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2003 0.0205 -4.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 1.9941 -5.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2153 1.5725 -7.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9085 2.1756 -7.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 3.5123 -6.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 1.7565 -4.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5495 3.0513 -4.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3553 4.6980 -5.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 3.4746 -6.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 4.8947 -4.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6467 4.4265 -3.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 2.2707 -4.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1776 2.2629 -2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 3.2707 -2.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 1.0276 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2978 -0.3930 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1591 -0.7272 3.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 -1.4372 3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 0.2435 4.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 1.0043 3.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 2.0349 3.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2023 1.3866 5.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 2.4892 5.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 3.2390 4.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 3.4386 6.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 4.2404 4.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 5.7659 6.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 4.7849 6.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 6.7858 4.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 6.8069 5.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 4.9259 5.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9306 5.1716 2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 7.0863 2.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8854 7.2049 1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4484 5.1851 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1206 6.3117 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 3.8535 2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 4.9956 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 3.0462 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2313 3.2906 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 5.3755 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3245 3.9705 -1.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 6.0106 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6311 4.6127 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2254 5.5551 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 6.6864 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 7.2678 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 7.2165 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 8.3186 -1.0186 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 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 21 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 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 2 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 8 77 1 0 9 78 1 0 9 79 1 0 10 80 1 0 10 81 1 0 11 82 1 0 11 83 1 0 12 84 1 0 12 85 1 0 13 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 0 15 91 1 0 16 92 1 0 16 93 1 0 17 94 1 0 17 95 1 0 21 96 1 1 22 97 1 0 22 98 1 0 24 99 1 0 24100 1 0 25101 1 0 25102 1 0 26103 1 0 26104 1 0 27105 1 0 27106 1 0 28107 1 0 28108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 48142 1 0 48143 1 0 49144 1 0 49145 1 0 50146 1 0 50147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 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