HMDB0109033 RDKit 3D TG(18:0/i-20:0/13:0) 164163 0 0 0 0 0 0 0 0999 V2000 1.8725 4.0760 6.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9575 4.5139 8.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7931 5.2406 8.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3893 6.5689 8.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 7.0556 7.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 7.2411 5.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 7.7556 4.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 8.0025 3.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 6.8139 3.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 5.6708 2.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 4.5410 2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 4.0272 3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 2.8756 2.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 3.1898 1.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0797 1.9912 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 0.8349 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 -0.3095 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1799 -1.4836 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 -2.2865 0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7332 -1.6693 -1.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -2.7488 -2.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7176 -2.5415 -3.7438 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0610 -3.6903 -4.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 -3.9315 -4.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3706 -3.1505 -4.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 -2.0462 -4.8928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7616 -3.5373 -3.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7659 -2.4554 -4.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4677 -1.2436 -3.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 -0.0749 -3.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 0.4176 -5.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 1.6104 -5.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7276 1.3837 -4.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4340 0.3417 -5.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8781 0.1904 -5.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6327 -0.8237 -5.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0460 -2.2095 -5.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0176 -2.7122 -4.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1103 -1.3309 -4.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 -0.2356 -4.5727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 -0.3453 -4.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 1.0091 -4.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7771 1.9524 -3.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 1.2753 -2.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 2.2379 -1.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 1.5326 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 0.4254 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 -0.2165 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 -1.2511 1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2809 -2.4197 1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6522 -3.3688 2.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5164 -3.9598 3.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4796 -4.7636 2.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1295 -6.0371 1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0227 -6.0451 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1481 -7.4288 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 -7.4886 -0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 -7.2637 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 -7.4226 -1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 -6.0426 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 4.4289 6.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9532 2.9377 6.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 4.3925 6.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1733 3.5662 8.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9153 5.1229 8.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 4.5247 8.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9133 5.2548 9.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 7.3517 8.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 6.8758 9.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 6.4787 6.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 8.1107 7.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 6.4807 5.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 8.1805 6.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 7.0503 4.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1221 8.7175 5.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9212 8.7688 3.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 8.4624 2.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 7.1474 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 6.4596 3.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3596 5.3225 3.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 5.9582 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 4.9396 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2605 3.6676 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4591 3.6631 4.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 4.7830 3.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 2.0035 2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 2.4682 3.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 3.5864 0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 3.9809 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4970 2.3430 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9439 1.7003 1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7377 0.4708 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4102 1.0976 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 -0.5386 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5427 0.0680 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 -3.7231 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9156 -2.6048 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8102 -2.5034 -4.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 -4.6171 -4.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2307 -3.6556 -5.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 -3.8265 -2.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 -4.4297 -4.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 -2.7999 -4.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6581 -2.1560 -5.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4341 -0.8982 -3.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 -1.5381 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0314 0.7487 -2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 -0.3431 -3.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7220 -0.3850 -5.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3802 0.7210 -5.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 2.0941 -6.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9130 2.3874 -4.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8168 1.1558 -3.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2576 2.3528 -4.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5084 0.7706 -6.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8865 -0.5960 -5.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9233 0.0039 -4.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3423 1.2002 -5.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6695 -0.8832 -5.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7157 -0.4934 -6.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6140 -2.9416 -6.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0063 -2.1915 -6.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1571 -2.3447 -3.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9313 -3.8161 -4.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9885 -2.5037 -3.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 0.7895 -5.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 1.5887 -5.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 2.8713 -4.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 2.2221 -3.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 1.0211 -3.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 0.4525 -2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 2.5977 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 3.1134 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 2.2341 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 1.0451 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 0.7502 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 -0.3332 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 -0.6410 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 0.6014 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 -1.7264 2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0413 -0.8502 2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 -2.9230 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 -2.0132 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 -4.0039 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 -2.6044 3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1066 -4.6110 3.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 -3.1765 3.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 -4.0870 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3878 -4.8880 3.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 -6.4417 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 -6.8086 2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9112 -5.6943 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3084 -5.3754 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 -7.5846 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1293 -8.2259 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 -6.7766 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 -8.4921 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 -8.1662 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -6.4092 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 -7.9525 -2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4447 -7.8878 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 -6.0632 1.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 -5.8889 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 -5.1058 -0.2477 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 22 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 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 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 6 73 1 0 7 74 1 0 7 75 1 0 8 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 0 21 97 1 0 22 98 1 6 23 99 1 0 23100 1 0 27101 1 0 27102 1 0 28103 1 0 28104 1 0 29105 1 0 29106 1 0 30107 1 0 30108 1 0 31109 1 0 31110 1 0 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 36120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 38125 1 0 42126 1 0 42127 1 0 43128 1 0 43129 1 0 44130 1 0 44131 1 0 45132 1 0 45133 1 0 46134 1 0 46135 1 0 47136 1 0 47137 1 0 48138 1 0 48139 1 0 49140 1 0 49141 1 0 50142 1 0 50143 1 0 51144 1 0 51145 1 0 52146 1 0 52147 1 0 53148 1 0 53149 1 0 54150 1 0 54151 1 0 55152 1 0 55153 1 0 56154 1 0 56155 1 0 57156 1 0 57157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 M END