HMDB0070124 RDKit 3D TG(i-24:0/i-17:0/21:0) 197196 0 0 0 0 0 0 0 0999 V2000 3.0222 0.6717 -10.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 0.9196 -9.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 1.8092 -8.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5627 1.9786 -6.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0603 2.8482 -5.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 2.3985 -5.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1305 1.3688 -4.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 0.0699 -4.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 0.0207 -4.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 0.5373 -2.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 -0.3257 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 -0.0039 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6149 0.0309 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 1.0540 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 1.0781 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7117 1.3617 2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0357 1.4429 2.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1004 1.6535 4.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5168 2.8565 4.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0473 3.0553 4.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 1.9657 5.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 1.3032 6.2603 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 1.6551 5.1087 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 0.6586 5.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 0.6051 4.9856 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1229 -0.2675 5.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2596 -0.4130 4.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 -1.1024 3.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 -1.6406 3.2113 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 -1.1522 2.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7409 -2.2351 1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7653 -2.3466 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1468 -3.5046 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2081 -3.7129 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -4.0392 -0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 -4.2698 -1.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5336 -4.5974 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -4.8342 -2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 -5.1491 -1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 -6.3383 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4103 -6.7636 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 -8.0272 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 -8.6194 1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4261 -7.6999 3.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7795 -8.4980 4.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5723 -7.7086 5.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 -7.1333 6.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4448 -6.3362 7.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5306 -5.1929 7.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9534 -4.0837 6.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2286 -3.4390 6.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 -4.3183 4.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 1.9320 4.8541 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 2.5414 3.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 1.8744 2.6438 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1519 3.9060 3.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 4.3302 1.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 5.7245 1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0229 6.2088 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 6.1593 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3008 6.6389 -1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 6.5630 -1.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 7.0162 -3.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9225 6.9536 -3.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4373 5.5484 -3.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8977 5.4169 -3.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 6.2867 -2.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 6.0974 -3.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0483 6.9616 -2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8263 6.6003 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5048 6.6184 -2.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0045 1.0944 -9.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1265 -0.4243 -10.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6283 1.2307 -11.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8789 -0.0662 -8.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 1.2874 -9.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9366 2.7925 -8.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 1.2914 -7.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 2.5351 -7.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 0.9943 -6.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 3.9122 -6.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 2.9665 -5.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5795 3.3549 -4.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 2.2527 -5.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2058 1.1097 -3.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7398 1.8464 -3.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9134 -0.7146 -3.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -0.3324 -5.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 -1.0268 -4.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 0.6428 -4.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6704 1.5995 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6277 0.3848 -2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 -1.4041 -1.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -0.4855 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 0.9858 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4078 -0.7232 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 -0.9880 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 0.1196 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1152 2.0921 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7963 0.8803 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 0.1428 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 1.9475 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1857 2.3337 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 0.5772 2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5415 0.4427 2.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6988 2.1568 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 1.6797 4.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 0.7052 4.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7926 2.9511 5.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0203 3.7822 4.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 3.4353 3.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8234 3.9529 5.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3525 -0.3384 5.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 0.9128 6.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8497 0.2429 3.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4906 0.1600 6.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 -1.2686 5.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3784 -1.2545 3.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7906 -0.1825 2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8643 -3.2313 2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7565 -2.0785 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7432 -1.4037 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 -2.5963 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1745 -3.3518 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2137 -4.4398 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5909 -4.5027 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 -2.7699 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 -3.1489 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -4.9167 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2063 -5.0797 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8353 -3.3310 -2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 -3.6717 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 -5.3879 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 -5.5149 -3.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6853 -3.8447 -2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6158 -5.0718 -2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1388 -4.2032 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2387 -6.2653 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2015 -7.2412 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 -6.0680 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3835 -7.1691 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 -8.7004 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 -7.6402 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 -9.0565 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -9.4758 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -6.8379 2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -7.3697 3.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 -9.4095 4.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 -8.8425 3.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2043 -6.9318 5.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 -8.4296 6.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -8.0443 6.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 -6.6864 5.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3429 -6.0480 7.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -7.0803 8.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 -4.7356 8.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5049 -5.5776 6.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 -3.2489 6.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 -4.2482 6.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 -2.7585 5.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 -2.8795 7.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 -3.2874 4.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 -4.8908 4.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1019 -4.6388 4.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2504 3.9892 3.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 4.6545 4.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 3.5925 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7438 4.2953 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8814 6.4018 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 5.7764 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 7.2683 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6287 5.6663 -0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0035 6.8613 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 5.1690 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7004 7.6550 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 5.9547 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 7.1764 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 5.4644 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 6.3823 -3.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1006 8.0485 -3.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0619 7.2875 -4.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 7.6163 -2.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 4.8488 -3.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2869 5.1664 -2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1257 5.6930 -4.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2488 4.3746 -3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5789 5.9906 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4841 7.3747 -2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4809 5.0375 -2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3701 6.3948 -4.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8628 8.0419 -2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8213 5.5181 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6468 7.0866 -0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8726 7.0584 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1387 7.5247 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6123 6.0654 -3.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9441 5.9596 -1.6164 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 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 25 53 1 0 53 54 1 0 54 55 2 0 54 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 69 71 1 0 1 72 1 0 1 73 1 0 1 74 1 0 2 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 4 79 1 0 4 80 1 0 5 81 1 0 5 82 1 0 6 83 1 0 6 84 1 0 7 85 1 0 7 86 1 0 8 87 1 0 8 88 1 0 9 89 1 0 9 90 1 0 10 91 1 0 10 92 1 0 11 93 1 0 11 94 1 0 12 95 1 0 12 96 1 0 13 97 1 0 13 98 1 0 14 99 1 0 14100 1 0 15101 1 0 15102 1 0 16103 1 0 16104 1 0 17105 1 0 17106 1 0 18107 1 0 18108 1 0 19109 1 0 19110 1 0 20111 1 0 20112 1 0 24113 1 0 24114 1 0 25115 1 6 26116 1 0 26117 1 0 30118 1 0 30119 1 0 31120 1 0 31121 1 0 32122 1 0 32123 1 0 33124 1 0 33125 1 0 34126 1 0 34127 1 0 35128 1 0 35129 1 0 36130 1 0 36131 1 0 37132 1 0 37133 1 0 38134 1 0 38135 1 0 39136 1 0 39137 1 0 40138 1 0 40139 1 0 41140 1 0 41141 1 0 42142 1 0 42143 1 0 43144 1 0 43145 1 0 44146 1 0 44147 1 0 45148 1 0 45149 1 0 46150 1 0 46151 1 0 47152 1 0 47153 1 0 48154 1 0 48155 1 0 49156 1 0 49157 1 0 50158 1 0 51159 1 0 51160 1 0 51161 1 0 52162 1 0 52163 1 0 52164 1 0 56165 1 0 56166 1 0 57167 1 0 57168 1 0 58169 1 0 58170 1 0 59171 1 0 59172 1 0 60173 1 0 60174 1 0 61175 1 0 61176 1 0 62177 1 0 62178 1 0 63179 1 0 63180 1 0 64181 1 0 64182 1 0 65183 1 0 65184 1 0 66185 1 0 66186 1 0 67187 1 0 67188 1 0 68189 1 0 68190 1 0 69191 1 0 70192 1 0 70193 1 0 70194 1 0 71195 1 0 71196 1 0 71197 1 0 M END