HMDB0072360 RDKit 3D TG(8:0/21:0/19:0) 155154 0 0 0 0 0 0 0 0999 V2000 -0.0303 12.1167 -3.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 11.2750 -2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3741 9.8297 -2.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 8.9247 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 9.0105 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 8.0379 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 8.0201 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 7.6145 -2.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6726 6.2740 -2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 5.1711 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 3.8203 -2.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 3.7343 -1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 3.8672 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3025 2.7260 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 2.9114 1.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2419 1.8711 2.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5892 0.5422 2.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5953 -0.2613 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 -1.6400 1.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 -2.3810 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 -1.5898 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 -1.2361 -1.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 -1.1682 -0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.4203 -1.5294 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9049 -1.0637 -2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 -0.1308 -3.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3856 -0.2703 -4.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1052 -1.2829 -3.9407 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7253 0.7447 -5.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0347 2.0881 -4.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3446 3.1031 -5.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6202 4.4520 -4.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7775 4.5416 -4.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9287 5.9798 -3.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0822 6.1078 -2.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0948 0.9493 -1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9946 1.1105 -0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 0.7398 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 0.1550 1.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 0.9617 2.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 0.2424 2.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2016 -1.2412 2.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5744 -1.9383 1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6406 -3.4564 1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 -3.9589 2.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0371 -5.4758 2.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3113 -6.0405 3.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8251 -5.7670 3.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0792 -6.3021 4.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1256 -7.7239 5.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 -8.7482 4.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 -8.9049 2.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 -10.0639 2.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -9.7832 1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -10.9085 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 -12.1737 1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 -13.3400 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 13.1651 -2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4324 12.0005 -4.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 11.7264 -3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 11.4318 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 11.6090 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 9.6802 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5599 9.5060 -3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8085 9.1677 -0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 7.8544 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 10.0192 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 8.5870 -2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9803 8.4094 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 7.0685 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1572 7.4037 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 9.0623 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 8.3735 -2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 7.7160 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 6.2992 -2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0590 6.0800 -3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 5.3745 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2992 5.1161 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 3.6656 -3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 3.0648 -1.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5829 4.4654 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8462 2.7327 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 4.7986 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6449 3.8381 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0376 1.7556 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 2.8258 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1818 3.9356 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 3.0013 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 1.7819 2.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 2.2999 3.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 0.6428 3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 -0.0949 3.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -0.3391 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 0.2127 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 -2.1734 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 -1.5625 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 -3.3955 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9465 -2.5148 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0694 -0.2846 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 -1.3433 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 -1.9834 -2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 0.9072 -5.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6444 0.4353 -5.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9420 2.0247 -3.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 2.4206 -3.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2317 2.7307 -6.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 3.1838 -6.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 4.8329 -4.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8050 5.1643 -5.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5637 3.9221 -3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7330 4.2541 -4.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9848 6.2500 -2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9927 6.7035 -4.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7718 6.0468 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5835 7.1000 -2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8131 5.3245 -2.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 1.5762 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 1.4480 -2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 0.6994 3.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0949 2.0907 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7983 0.5929 3.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8565 0.5955 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2172 -1.6697 2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6184 -1.5297 3.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 -1.6688 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2111 -1.6890 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 -3.9061 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6950 -3.8170 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3296 -3.5139 3.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -3.6548 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6552 -5.8777 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 -5.7772 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5244 -7.1326 3.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7607 -5.6062 4.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -5.8949 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 -4.6090 3.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0229 -6.0546 4.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2488 -5.6478 5.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -7.8445 6.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1558 -8.0626 5.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 -8.4717 4.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 -9.7529 4.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3989 -8.0553 2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 -9.1743 3.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 -10.2807 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 -10.9914 2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 -8.8066 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 -9.7801 2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 -10.6290 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 -10.9963 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8332 -12.0407 2.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 -12.5109 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -13.4910 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 -13.0912 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8086 -14.2684 1.7288 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 24 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 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 1 58 1 0 1 59 1 0 1 60 1 0 2 61 1 0 2 62 1 0 3 63 1 0 3 64 1 0 4 65 1 0 4 66 1 0 5 67 1 0 5 68 1 0 6 69 1 0 6 70 1 0 7 71 1 0 7 72 1 0 8 73 1 0 8 74 1 0 9 75 1 0 9 76 1 0 10 77 1 0 10 78 1 0 11 79 1 0 11 80 1 0 12 81 1 0 12 82 1 0 13 83 1 0 13 84 1 0 14 85 1 0 14 86 1 0 15 87 1 0 15 88 1 0 16 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 18 94 1 0 19 95 1 0 19 96 1 0 20 97 1 0 20 98 1 0 24 99 1 6 25100 1 0 25101 1 0 29102 1 0 29103 1 0 30104 1 0 30105 1 0 31106 1 0 31107 1 0 32108 1 0 32109 1 0 33110 1 0 33111 1 0 34112 1 0 34113 1 0 35114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 40119 1 0 40120 1 0 41121 1 0 41122 1 0 42123 1 0 42124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 47133 1 0 47134 1 0 48135 1 0 48136 1 0 49137 1 0 49138 1 0 50139 1 0 50140 1 0 51141 1 0 51142 1 0 52143 1 0 52144 1 0 53145 1 0 53146 1 0 54147 1 0 54148 1 0 55149 1 0 55150 1 0 56151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 M END