HMDB0109170 RDKit 3D TG(18:0/21:0/13:0) 167166 0 0 0 0 0 0 0 0999 V2000 2.2762 6.2625 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 6.5859 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3707 5.3762 2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 4.1982 1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8677 2.9203 2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 2.5036 2.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 2.3298 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6111 1.2984 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3501 -0.0828 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -1.0461 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -2.4573 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7853 -3.3485 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2356 -3.0021 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5341 -3.3858 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -2.9093 1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2440 -3.3579 2.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1648 -2.9576 3.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8687 -1.4757 3.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6544 -1.2735 4.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2755 0.2076 4.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0011 0.3615 5.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0532 0.8137 6.7564 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8035 -0.0062 5.0457 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4551 0.0552 5.6382 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9580 -1.3705 5.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 -1.9691 4.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5185 -3.2773 4.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 -3.8570 5.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 -3.9478 3.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 -4.1092 2.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -4.8440 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7164 -4.9549 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0267 -5.6737 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3601 -4.9628 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6852 -5.5864 -2.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2011 -5.5534 -2.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6758 -4.1382 -2.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1123 -3.9182 -3.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7080 -4.3499 -4.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6825 -5.8160 -4.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 0.7925 4.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3027 2.1652 4.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 2.8823 3.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1134 2.2087 3.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1623 4.3277 3.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 4.8769 2.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 4.4509 1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6435 5.1749 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 5.0609 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0896 3.7315 -1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1319 3.0620 -1.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 1.7216 -2.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4092 1.8799 -3.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 0.5561 -3.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2586 0.6343 -4.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4575 1.0896 -4.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 1.2326 -4.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 2.1985 -5.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 2.1627 -6.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4092 3.1160 -7.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1186 4.5380 -7.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0998 5.7788 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 7.2345 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 5.6692 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 7.4707 1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 6.6972 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2494 5.2760 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 5.5889 3.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8602 4.1223 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1921 4.4210 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 2.9947 3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4556 2.0950 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8235 3.3206 2.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2334 1.5676 2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 3.3032 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 2.0372 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 1.5176 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 1.2689 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 -0.0598 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 -0.2562 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 -0.9660 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2032 -0.7218 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 -2.7298 0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 -2.6499 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5931 -4.4156 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 -3.0188 -1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8988 -3.6927 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 -2.0004 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7892 -3.1205 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5502 -4.5210 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0332 -1.8139 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6698 -3.3882 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 -4.4315 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1688 -2.8263 3.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5618 -3.2150 4.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 -3.4889 3.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 -0.9774 4.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6855 -1.1460 2.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8063 -1.9081 4.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -1.5770 5.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1254 0.7467 5.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 0.5853 3.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 0.5179 6.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 -1.3087 6.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 -1.9649 6.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 -4.9624 3.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1539 -3.3801 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6479 -4.7327 3.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6327 -3.1498 2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 -5.8593 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7176 -4.3006 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1828 -3.9334 1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2425 -5.4805 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6536 -6.7274 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1364 -5.7011 -0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2477 -5.0758 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5626 -3.8812 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3633 -6.6284 -2.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2071 -4.9708 -3.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6901 -6.1939 -2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2939 -6.0259 -3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0794 -3.4949 -3.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4444 -3.7462 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3233 -2.8174 -2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6662 -4.4538 -2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7825 -3.9932 -4.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1599 -3.8244 -5.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5730 -6.4251 -3.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7093 -6.1598 -5.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0039 -6.1414 -5.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 0.6444 5.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 0.2774 3.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9001 4.8597 4.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 4.6936 4.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2775 5.9966 2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 4.5282 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 4.7531 2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5624 3.3736 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5384 4.7179 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 6.2399 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5716 5.5665 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7579 5.6798 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 3.0727 -0.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 3.9053 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 2.8517 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4009 3.7181 -2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 0.9886 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 1.3392 -3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6364 2.6052 -4.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6247 2.3329 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 -0.1967 -3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 0.2003 -4.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 1.1290 -5.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 -0.4476 -5.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 0.3414 -3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 2.0069 -3.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 0.2433 -5.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5074 1.5489 -4.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 1.9301 -6.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 3.2356 -5.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9639 2.4442 -5.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4134 1.1375 -6.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 3.0571 -7.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 2.8781 -8.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9222 5.2168 -7.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 4.9056 -7.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0279 4.5859 -6.0517 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 1 0 21 22 2 0 21 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 24 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 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 59 60 1 0 60 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 19 99 1 0 19100 1 0 20101 1 0 20102 1 0 24103 1 1 25104 1 0 25105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 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 40130 1 0 41131 1 0 41132 1 0 45133 1 0 45134 1 0 46135 1 0 46136 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 61167 1 0 M END