HMDB0103382 RDKit 3D TG(i-15:0/i-24:0/a-25:0)[rac] 203202 0 0 0 0 0 0 0 0999 V2000 2.4737 2.2082 -4.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 2.2112 -5.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0126 1.9384 -4.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 1.9555 -5.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 2.9810 -3.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 2.7312 -3.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 2.6301 -4.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1664 2.3723 -3.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3200 2.2116 -4.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6110 1.8720 -3.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3889 0.6089 -2.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9414 -0.5348 -3.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6435 -1.7604 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8082 -2.3566 -1.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3564 -3.4939 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6568 -4.6185 -1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2134 -5.5849 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4211 -6.7756 -1.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0285 -7.5254 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1361 -8.7313 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 -9.2909 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 -10.4164 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 -10.1249 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 -8.8472 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 -8.6999 2.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -9.7268 3.3087 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5824 -7.6402 3.2065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -6.6180 3.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 -6.1836 4.8405 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4894 -6.0594 4.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -5.2051 2.9917 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0549 -3.9106 2.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 -3.2914 3.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1176 -3.2371 1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1016 -2.1512 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1688 -1.4172 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -2.3470 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 -1.4908 -2.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0895 -2.2181 -3.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 -3.0772 -4.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -2.5545 -4.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 -1.9751 -3.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 -2.9157 -2.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8655 -2.3262 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 -1.1288 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4691 -1.3195 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8054 -0.6603 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0959 -5.0178 5.5699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -5.0405 6.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 -6.2290 7.4391 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 -3.9104 7.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 -3.2454 7.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0895 -2.5263 6.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 -1.4538 6.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 -0.5956 4.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1909 0.3640 4.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 1.3971 3.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5329 2.2769 3.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 3.4018 2.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9328 4.1612 3.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3363 5.3556 2.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 5.2371 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 4.2747 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3865 4.2344 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5987 4.0071 -1.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 5.0419 -1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 6.3696 -2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2707 7.3824 -2.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 7.6428 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 8.7063 -2.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 8.3624 -3.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 9.4584 -3.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 7.0627 -3.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 2.8549 -4.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 1.1926 -4.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 2.5972 -3.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 1.4013 -5.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 3.1694 -5.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 0.9507 -4.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 0.9831 -6.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1032 1.9524 -6.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 2.8515 -6.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 4.0102 -4.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3388 3.0326 -2.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 1.8270 -2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 3.5817 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1118 3.5604 -4.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 1.7775 -4.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2340 3.2835 -2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9303 1.5119 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5068 3.2470 -4.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1749 1.5543 -4.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9648 2.6524 -2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3692 1.6416 -4.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6973 0.7285 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3778 0.3207 -2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7478 -0.7846 -4.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0515 -0.2576 -3.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8032 -1.5332 -1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3065 -2.5415 -3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6455 -2.5944 -2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1730 -1.5384 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2038 -3.8970 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6536 -3.0764 -0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7808 -4.1493 -2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3763 -5.0458 -2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 -5.0350 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0967 -5.9553 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1311 -7.4120 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5776 -6.4811 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4481 -6.8506 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 -7.8589 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2569 -8.3967 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6478 -9.4980 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 -8.4567 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7705 -9.6006 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 -10.8371 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -11.2609 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -10.9619 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 -10.1368 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 -7.9538 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1433 -8.8181 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -6.7133 4.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -5.7585 3.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -7.0188 5.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 -7.0902 3.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 -5.7831 4.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -3.9580 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 -2.8526 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 -1.3837 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 -2.5044 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 -0.8007 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6773 -0.7109 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 -2.9549 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9849 -2.9478 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7266 -0.7343 -2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 -0.8552 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2881 -1.4465 -4.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1091 -2.7740 -3.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 -4.0216 -3.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 -3.5562 -5.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 -3.4445 -4.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 -1.8281 -5.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1816 -1.6488 -4.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 -1.0591 -2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 -3.8114 -3.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0041 -3.3145 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7067 -2.0524 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 -3.1545 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2444 -0.2642 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 -1.7389 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8284 -2.1270 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 -0.3948 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6258 0.3847 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6975 -0.7382 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9648 -1.2577 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4384 -4.2784 8.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 -3.1319 7.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 -2.4464 8.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6705 -3.9318 7.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 -2.0201 6.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 -3.1647 5.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 -1.8660 6.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 -0.8395 7.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 -0.0890 5.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 -1.2317 4.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 -0.1798 4.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 0.9151 5.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 2.0325 3.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 0.9207 2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 2.7446 4.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4663 1.6504 3.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 2.9523 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 4.0534 3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 4.4744 4.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7764 3.4273 3.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 5.8567 3.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 6.0987 2.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7876 4.9154 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9977 6.2367 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 3.2088 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6617 4.5192 1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 3.3587 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1335 5.1010 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9830 3.0657 -1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2379 3.7016 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 4.7016 -3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6924 5.1365 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0428 6.3093 -2.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7057 6.7853 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 7.0907 -3.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7949 8.3619 -2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7089 8.1046 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6728 6.7612 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 8.8670 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 9.6695 -2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 8.3312 -4.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 9.0283 -4.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 9.9465 -2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 10.2176 -4.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 6.3278 -2.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0963 6.5716 -4.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3034 7.2322 -3.2653 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 3 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 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 2 0 32 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 45 47 1 0 29 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 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 71 73 1 0 1 74 1 0 1 75 1 0 1 76 1 0 2 77 1 0 2 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 4 82 1 0 5 83 1 0 5 84 1 0 6 85 1 0 6 86 1 0 7 87 1 0 7 88 1 0 8 89 1 0 8 90 1 0 9 91 1 0 9 92 1 0 10 93 1 0 10 94 1 0 11 95 1 0 11 96 1 0 12 97 1 0 12 98 1 0 13 99 1 0 13100 1 0 14101 1 0 14102 1 0 15103 1 0 15104 1 0 16105 1 0 16106 1 0 17107 1 0 17108 1 0 18109 1 0 18110 1 0 19111 1 0 19112 1 0 20113 1 0 20114 1 0 21115 1 0 21116 1 0 22117 1 0 22118 1 0 23119 1 0 23120 1 0 24121 1 0 24122 1 0 28123 1 0 28124 1 0 29125 1 1 30126 1 0 30127 1 0 34128 1 0 34129 1 0 35130 1 0 35131 1 0 36132 1 0 36133 1 0 37134 1 0 37135 1 0 38136 1 0 38137 1 0 39138 1 0 39139 1 0 40140 1 0 40141 1 0 41142 1 0 41143 1 0 42144 1 0 42145 1 0 43146 1 0 43147 1 0 44148 1 0 44149 1 0 45150 1 0 46151 1 0 46152 1 0 46153 1 0 47154 1 0 47155 1 0 47156 1 0 51157 1 0 51158 1 0 52159 1 0 52160 1 0 53161 1 0 53162 1 0 54163 1 0 54164 1 0 55165 1 0 55166 1 0 56167 1 0 56168 1 0 57169 1 0 57170 1 0 58171 1 0 58172 1 0 59173 1 0 59174 1 0 60175 1 0 60176 1 0 61177 1 0 61178 1 0 62179 1 0 62180 1 0 63181 1 0 63182 1 0 64183 1 0 64184 1 0 65185 1 0 65186 1 0 66187 1 0 66188 1 0 67189 1 0 67190 1 0 68191 1 0 68192 1 0 69193 1 0 69194 1 0 70195 1 0 70196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 73201 1 0 73202 1 0 73203 1 0 M END