HMDB0071905 RDKit 3D TG(10:0/a-25:0/i-15:0)[rac] 161160 0 0 0 0 0 0 0 0999 V2000 4.7870 1.5394 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 2.2283 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 1.1425 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0322 0.2845 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 -0.8105 -2.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2856 -0.2468 -3.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 -1.0879 -4.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 -2.1694 -3.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 -3.4629 -3.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 -3.6330 -1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 -3.8165 -1.6455 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6472 -3.6049 -0.8182 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 -3.7591 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 -3.8670 1.6071 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4602 -5.1977 1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 -5.1867 0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6933 -4.4464 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5141 -3.8028 2.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9615 -4.3383 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9191 -4.1070 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2366 -2.8686 -1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 -2.4709 -3.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 -3.2781 -4.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8963 -4.4760 -4.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7472 -5.2850 -5.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 -5.9807 -6.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2983 -5.2113 -6.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -6.2632 -6.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 -5.6393 -7.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 -4.6319 -8.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3277 -4.1004 -8.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 -5.3397 -9.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1091 -3.9403 2.7348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -2.8648 3.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1921 -1.9876 3.4101 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 -2.8654 4.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7467 -1.9066 5.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5509 -1.8840 6.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7748 -1.5181 6.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9482 -0.0951 5.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 0.0768 5.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6667 1.4642 4.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 2.4848 5.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 3.8804 5.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8900 4.8980 6.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 6.2851 5.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 6.7748 5.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4109 8.1610 4.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 8.7132 3.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0468 7.7782 2.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 8.2503 1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 8.5317 2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 7.4805 2.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 6.2162 2.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 5.2509 3.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 4.8769 4.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 4.1811 4.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 3.9946 5.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9988 3.6203 6.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1071 2.2470 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 0.6580 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.2054 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 2.8382 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 2.9024 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 1.7101 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 0.5584 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 -0.1653 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5428 0.8665 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 -1.2705 -1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 -1.5289 -2.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 0.3666 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7735 0.6390 -3.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 -1.4768 -4.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 -0.3632 -4.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2201 -1.7708 -3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 -2.3476 -4.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8118 -3.9292 -3.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1316 -4.1752 -3.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 -2.9408 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 -4.7199 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4157 -2.9882 1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 -5.6934 2.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 -5.9377 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 -3.5053 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5429 -5.2826 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2762 -5.0079 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9326 -4.2157 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 -2.9256 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6332 -2.0457 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -1.4405 -3.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 -2.0630 -3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 -3.5461 -4.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1444 -2.6164 -5.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9873 -4.0979 -4.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 -5.1800 -3.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0119 -4.5594 -6.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6539 -5.9884 -5.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 -6.6350 -6.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 -6.7906 -5.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8351 -4.7411 -5.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5341 -4.4760 -7.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 -6.9410 -6.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 -6.8418 -7.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 -5.1261 -6.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7031 -6.4483 -7.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 -3.7694 -8.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8672 -4.0283 -7.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 -4.8072 -9.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 -3.1335 -9.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 -6.0683 -9.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 -5.8392 -9.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4865 -4.6451 -10.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 -3.9449 5.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -2.7351 4.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6219 -2.1221 6.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 -0.8885 5.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -2.9359 7.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 -1.2758 7.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 -2.2180 5.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4645 -1.5622 7.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 0.1099 4.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 0.6305 6.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 -0.6812 4.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0839 -0.1163 6.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7181 1.4695 4.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0385 1.7647 3.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 2.5377 6.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 2.2867 6.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9027 3.7883 4.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1357 4.1524 4.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6661 4.6102 7.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 4.8140 6.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1700 6.2507 5.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2644 6.9968 6.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 6.7443 5.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 6.0512 4.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 8.0951 3.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 8.8501 5.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4405 8.8695 4.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 9.7505 3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 7.6393 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 6.7880 2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 9.2125 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 7.5436 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 9.4410 2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 8.9094 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9189 7.9332 3.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 7.3259 3.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 5.6375 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 6.4132 1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 5.7538 3.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 4.3469 2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8174 5.7601 5.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 4.7137 3.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 3.1511 3.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2482 4.0750 4.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2432 3.0557 4.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8156 4.5225 5.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6206 3.7071 7.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 2.6027 6.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 4.3221 6.7238 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 2 0 10 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 2 0 17 19 1 0 19 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 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 14 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 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 56 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 13 79 1 0 13 80 1 0 14 81 1 1 15 82 1 0 15 83 1 0 19 84 1 0 19 85 1 0 20 86 1 0 20 87 1 0 21 88 1 0 21 89 1 0 22 90 1 0 22 91 1 0 23 92 1 0 23 93 1 0 24 94 1 0 24 95 1 0 25 96 1 0 25 97 1 0 26 98 1 0 26 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 31107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 32112 1 0 36113 1 0 36114 1 0 37115 1 0 37116 1 0 38117 1 0 38118 1 0 39119 1 0 39120 1 0 40121 1 0 40122 1 0 41123 1 0 41124 1 0 42125 1 0 42126 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 57154 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