HMDB0108300 RDKit 3D TG(18:0/18:0/14:0) 161160 0 0 0 0 0 0 0 0999 V2000 8.4734 -1.5824 2.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 -0.7431 3.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2271 -1.5433 4.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4993 -2.7956 4.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1846 -3.6127 5.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4681 -4.8705 4.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1318 -4.6635 4.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 -3.9519 5.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8236 -3.7988 4.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -3.2446 5.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 -1.8854 5.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 -1.3844 6.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3527 -0.0532 7.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0977 1.0876 6.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 1.4949 5.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9356 2.7153 4.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 2.5877 3.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 3.8446 3.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 4.7140 3.6727 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 4.2063 1.7598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 5.4687 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 5.6794 -0.1711 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6092 5.6354 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9497 4.3285 0.3314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2881 3.9839 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1372 4.9116 0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 2.6624 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5879 1.6929 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0747 0.3524 1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 -0.6725 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 -1.0224 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -1.5310 -0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 -1.8982 -1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 -2.3648 -2.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 -2.7883 -4.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 -3.9612 -3.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 -4.3418 -4.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6903 -5.5217 -4.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5854 -5.1775 -3.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 4.7556 -1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 5.1663 -2.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0367 6.4194 -2.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4425 4.2225 -3.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8545 5.0250 -4.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3439 4.1826 -5.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5558 3.3639 -5.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7930 4.1738 -5.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9159 3.1627 -4.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1666 3.9199 -4.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3520 3.0129 -4.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1574 2.0380 -3.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9525 2.7479 -1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7102 1.9160 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6584 0.9449 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1284 -0.2011 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0931 -1.1186 -1.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2183 -1.7669 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2011 -2.6508 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7914 -3.7453 -1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2541 -2.0578 2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9020 -2.4036 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9487 -0.9682 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6612 -0.5119 2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1046 0.1980 3.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6291 -0.8740 5.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1800 -1.7167 4.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1204 -3.4031 3.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 -2.4833 3.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1572 -3.9044 5.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 -3.0086 6.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1137 -5.3874 4.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 -5.5438 5.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 -4.1060 3.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 -5.6353 3.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -4.6710 6.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -3.0342 5.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 -4.8411 4.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 -3.1554 3.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 -4.0043 6.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2362 -3.3960 4.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 -1.7667 6.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 -1.1302 4.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 -1.1518 6.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 -2.0928 7.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 0.2556 7.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4495 -0.2797 7.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 0.9655 5.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 1.9893 7.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 1.7952 6.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 0.6700 4.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 3.5524 5.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 2.9749 4.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1243 2.3366 4.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 1.7217 3.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 6.3008 1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 5.5242 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 6.7334 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 5.9616 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8859 6.3719 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2556 2.7059 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 2.1873 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9808 1.6637 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 2.1238 1.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 0.5275 2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8975 0.0454 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 -0.2462 2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3886 -1.5993 2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5261 -1.8592 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 -0.1678 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5466 -2.4580 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 -0.7733 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4391 -2.7605 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 -1.0963 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -1.5202 -3.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4929 -3.2100 -2.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 -3.1105 -4.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 -1.9506 -4.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -3.7193 -2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 -4.8467 -3.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4519 -3.4800 -5.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 -4.5606 -5.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 -6.4345 -4.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3479 -5.7336 -5.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 -4.1642 -3.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 -5.1552 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 -5.9499 -3.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 3.4925 -3.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 3.7775 -2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 5.7837 -4.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 5.5890 -4.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 3.4542 -5.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 4.8007 -6.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 2.7130 -6.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3768 2.6960 -4.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 4.7958 -5.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6283 4.8230 -4.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6031 2.4206 -4.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 2.6242 -5.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 4.5701 -3.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4074 4.5269 -5.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2943 3.5684 -4.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4419 2.3992 -5.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2082 1.4820 -3.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0054 1.3315 -3.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7426 3.5369 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0267 3.3952 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 2.6467 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6639 1.4807 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3173 0.6649 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6102 1.5386 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8892 0.0484 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7264 -0.8442 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6077 -1.9379 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4625 -0.6000 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6885 -1.0680 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8192 -2.4388 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4439 -3.0660 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6282 -1.9839 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3586 -4.4751 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9350 -4.3293 -2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3576 -3.3679 -2.8768 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 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 2 0 25 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 22 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 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 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 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 21 95 1 0 21 96 1 0 22 97 1 6 23 98 1 0 23 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 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 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 39126 1 0 43127 1 0 43128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END