HMDB0068302 RDKit 3D TG(i-22:0/i-12:0/12:0) 149148 0 0 0 0 0 0 0 0999 V2000 1.0706 -10.8359 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5008 -9.5290 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 -9.5525 -2.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 -8.3177 -3.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 -8.1631 -2.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 -6.9278 -3.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 -5.6505 -3.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7323 -4.4636 -3.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 -3.1963 -3.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -1.9809 -3.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 -0.7167 -3.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 0.4505 -4.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4616 0.2730 -4.9408 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3241 1.7724 -3.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 2.7874 -4.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 4.1856 -3.7770 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5372 4.8184 -4.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 4.3296 -3.7895 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 4.9111 -4.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6506 5.8355 -5.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 4.6251 -4.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7547 3.3405 -4.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 2.0846 -4.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 1.9864 -2.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 0.7703 -1.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 0.6609 -1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 1.3764 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9864 2.7845 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0909 3.6346 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7654 3.1440 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8319 4.1319 1.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7384 4.0382 2.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5847 2.8688 3.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 1.5517 3.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6812 1.3932 4.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6211 2.1003 5.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 1.9881 5.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 0.5767 5.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 0.5855 4.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 1.0938 3.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6481 1.4137 5.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 4.2000 -2.4104 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 4.6987 -1.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0578 5.1755 -2.7295 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5582 4.6947 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1512 3.3169 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 2.2634 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 0.8564 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9141 0.6008 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 -0.8670 1.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 -1.6549 1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2221 -3.1291 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9266 -3.9062 1.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 -5.3885 1.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 -3.4024 2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 -10.9876 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 -11.6380 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 -10.7312 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -8.6836 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5756 -9.4585 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 -9.7067 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 -10.4467 -2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 -7.4343 -2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 -8.3478 -4.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 -9.0522 -3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 -8.0150 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 -7.0200 -4.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9043 -6.8270 -3.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 -5.6895 -3.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3152 -5.5865 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 -4.5815 -4.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 -4.4404 -3.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 -3.0790 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 -3.2428 -3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7214 -1.8955 -3.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 -2.0398 -4.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0068 -0.6554 -2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 -0.7691 -3.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 2.8277 -5.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 2.5846 -4.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 4.7687 -4.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 5.9244 -4.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 4.7102 -5.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 4.6775 -2.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9336 5.4255 -4.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8787 3.3583 -4.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 3.4141 -5.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6339 1.2332 -4.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 1.9992 -4.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 1.8660 -2.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 2.9280 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8694 0.5417 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -0.1084 -2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 -0.4576 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 0.9606 -2.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 0.7806 0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 0.9987 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 3.2869 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0503 2.9866 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 4.6045 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8228 4.0356 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9201 3.1215 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 2.1531 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 4.1691 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 5.1553 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4701 4.9236 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2069 4.3868 3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4589 3.1678 3.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2004 2.7611 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 1.0059 2.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0524 0.8777 3.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6448 1.5861 5.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 0.2606 5.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 1.7308 6.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8276 3.2067 5.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 2.4621 4.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6139 2.5379 6.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 0.3186 6.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 -0.1834 4.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1448 -0.4808 4.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 0.6055 3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 0.8112 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 2.1940 3.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 2.4967 5.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 1.0810 6.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 1.3298 5.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2467 5.5071 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 4.8201 0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0636 3.1873 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 3.3441 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 2.3751 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 2.5025 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2643 0.4643 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 0.2551 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8134 1.2267 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1068 0.9317 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0401 -1.2186 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 -1.0128 2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -1.6150 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 -1.2462 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 -3.2457 2.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0801 -3.5093 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6927 -3.7627 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -5.8143 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 -5.4813 2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 -5.9524 0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 -4.1669 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4638 -2.4131 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 -3.3107 3.3458 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 2 0 12 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 2 0 19 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 39 41 1 0 16 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 53 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 6 68 1 0 7 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 9 74 1 0 10 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 15 79 1 0 15 80 1 0 16 81 1 6 17 82 1 0 17 83 1 0 21 84 1 0 21 85 1 0 22 86 1 0 22 87 1 0 23 88 1 0 23 89 1 0 24 90 1 0 24 91 1 0 25 92 1 0 25 93 1 0 26 94 1 0 26 95 1 0 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 38119 1 0 39120 1 0 40121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 41126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 M END