HMDB0109928 RDKit 3D TG(19:0/13:0/21:0) 170169 0 0 0 0 0 0 0 0999 V2000 3.6424 -3.1672 1.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 -2.2410 2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 -3.0694 2.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4034 -3.6776 4.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 -2.8456 5.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0523 -2.1154 5.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8885 -0.9923 5.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 0.3641 5.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5294 0.8361 4.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1547 0.7762 2.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3102 1.2803 1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 2.7098 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 3.3939 2.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 2.8146 3.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 3.6233 4.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 3.0367 4.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 3.7414 5.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 3.1945 6.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 3.3103 5.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 4.7549 5.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6903 4.9400 4.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 6.0551 4.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3601 4.0593 3.7452 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6426 4.5282 3.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3454 3.6078 2.4294 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2357 2.1232 2.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9642 1.7630 2.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 0.5908 2.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 -0.3651 3.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8914 0.5533 2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 -0.8488 1.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 -0.8373 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 -0.1729 1.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 -0.0812 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 0.7927 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 0.9023 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7764 -0.3567 -1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -0.9703 -2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 -0.0189 -3.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 -0.7213 -4.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 0.2182 -5.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0243 -0.2914 -6.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 -1.4610 -7.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 -1.5047 -8.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6368 -1.3390 -8.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 -1.4651 -9.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 -1.2938 -9.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8171 3.4608 1.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3884 3.5669 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5838 3.8566 -0.1751 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4650 3.3058 -1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8882 1.9032 -1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8138 0.9463 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1619 -0.4509 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2349 -1.1306 -1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7029 -2.5638 -2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7021 -3.2189 -3.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4660 -2.5855 -4.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3956 -3.4068 -5.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7975 -4.8404 -5.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0445 -4.9877 -6.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3391 -6.4742 -6.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -4.1987 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 -2.8336 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 -3.0889 2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 -1.4880 2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2496 -1.7644 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 -3.9277 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8507 -2.5517 2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4585 -4.2553 3.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 -4.4952 4.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5374 -3.5677 5.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1505 -2.2137 4.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 -1.8021 6.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7441 -2.9505 6.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6064 -1.2147 4.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6702 -0.9057 6.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2877 1.1100 5.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9141 0.6627 6.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5601 0.2765 4.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 1.8695 4.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5347 -0.2223 2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0853 1.4895 2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8239 1.0241 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 0.6209 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4407 2.8764 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9558 3.2649 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9156 4.4148 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 3.7758 3.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8773 1.7713 3.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1907 2.9738 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 4.6939 4.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 3.5753 5.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 3.1736 3.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1281 1.9758 4.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2177 3.5897 6.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 4.8482 5.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 3.5809 7.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6559 2.0845 6.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 2.8411 6.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9068 2.8425 4.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3693 5.3344 6.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 5.1815 4.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4159 5.4700 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2517 4.7932 4.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4419 3.8349 2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3998 2.1736 4.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9999 1.5769 2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 1.0101 2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 1.2151 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2187 -1.3551 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 -1.4047 2.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 -1.9296 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 -0.4499 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 -0.7908 2.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 0.8331 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 0.3786 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 -1.1040 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 1.8309 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 0.5249 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 1.7364 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 1.2640 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7381 -0.2401 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 -1.0970 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -1.2877 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 -1.8744 -3.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0487 0.9582 -3.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 0.1615 -4.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8688 -1.6318 -4.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5058 -0.9245 -3.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5565 1.0683 -5.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 0.7345 -6.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 -0.4387 -6.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 0.5751 -7.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8133 -1.5946 -8.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 -2.4385 -6.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1355 -2.4846 -9.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -0.7494 -9.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9161 -0.3233 -7.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 -2.1518 -7.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0902 -0.6661 -10.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 -2.4376 -9.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 -0.3795 -8.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2515 -2.1532 -8.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4645 -1.1206 -10.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 3.3168 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7203 3.9809 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1516 1.6082 -2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9124 2.0148 -2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8317 1.0181 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5803 1.3093 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2505 -1.1048 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2036 -0.4776 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2506 -0.6219 -2.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2038 -1.1587 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6681 -2.4393 -2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8438 -3.1527 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 -3.2636 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0799 -4.2660 -3.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0488 -1.5557 -4.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3361 -2.5920 -5.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 -3.4000 -4.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2003 -2.9684 -6.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 -5.2995 -5.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8441 -5.4327 -4.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8307 -4.6530 -7.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9019 -4.4074 -5.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1989 -6.9135 -5.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3803 -6.6138 -6.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6196 -6.9665 -6.9021 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 1 0 28 29 2 0 28 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 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 25 48 1 0 48 49 1 0 49 50 2 0 49 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 61 62 1 0 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 20102 1 0 20103 1 0 24104 1 0 24105 1 0 25106 1 6 26107 1 0 26108 1 0 30109 1 0 30110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 41131 1 0 41132 1 0 42133 1 0 42134 1 0 43135 1 0 43136 1 0 44137 1 0 44138 1 0 45139 1 0 45140 1 0 46141 1 0 46142 1 0 47143 1 0 47144 1 0 47145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 60165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END