HMDB0070214 RDKit 3D TG(i-24:0/12:0/22:0) 185184 0 0 0 0 0 0 0 0999 V2000 2.3957 0.3492 2.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 1.2665 2.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0871 1.6055 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 2.2769 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 3.5581 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 4.2617 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 3.4398 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 4.2511 -0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 3.4614 -0.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 2.2540 -1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 2.2613 -3.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8784 0.8927 -3.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7114 0.7645 -5.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 -0.5777 -5.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 -1.8290 -5.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 -2.2265 -6.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3963 -3.6610 -5.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5153 -4.5665 -4.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 -4.4713 -3.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8043 -5.4268 -2.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 -5.7199 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 -4.8909 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 -4.1103 -0.2355 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -4.8716 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1656 -4.1614 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9606 -4.1359 2.6844 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3151 -3.6528 2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5355 -2.2669 2.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7692 -1.7110 1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -2.5614 1.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1010 -0.3016 1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7412 0.0915 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0847 1.5216 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6564 2.0316 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9534 3.4916 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4230 4.3069 -1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8330 4.7421 -3.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5663 5.4917 -3.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1046 6.1844 -4.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7763 6.8622 -4.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5989 5.9837 -4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 5.4676 -5.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 4.3973 -5.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 4.3360 -4.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8074 2.9503 -4.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 2.6920 -3.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4273 1.3340 -3.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 0.1615 -3.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -0.0020 -2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8172 -1.1982 -2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 -1.6611 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9773 -2.8586 -1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 -0.8763 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 -3.4771 3.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 -4.1804 5.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -5.3595 5.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4606 -3.6142 6.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 -4.3056 7.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 -5.6945 7.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -6.0076 8.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 -5.2771 9.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 -5.5712 10.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 -5.4534 9.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8968 -6.3084 8.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4139 -6.0399 8.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9260 -6.8865 7.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4185 -6.6250 7.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -0.5469 3.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 0.8499 2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -0.0403 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 0.7785 3.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 2.1703 3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9164 2.3361 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 0.6991 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1564 1.6209 0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 2.4704 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 3.4153 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 4.1962 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 5.1654 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9742 4.6056 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4426 2.4441 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 3.2727 1.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 4.8192 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 5.0515 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8669 4.1812 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2104 3.1338 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8584 1.5996 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1102 1.6937 -1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 2.8848 -3.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7505 2.5543 -3.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 0.4009 -3.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0811 0.3330 -3.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4418 1.5062 -5.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7374 1.1038 -5.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 -0.3491 -6.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0465 -0.7637 -5.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -2.2359 -4.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9216 -2.6111 -6.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 -1.9593 -7.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9291 -1.6835 -5.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 -3.8823 -6.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 -4.1553 -6.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 -5.6099 -5.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 -4.7133 -4.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 -4.7431 -4.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 -3.4176 -3.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 -5.2937 -2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9711 -6.4528 -3.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -6.0189 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 -6.7354 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 -3.1486 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0473 -4.6405 2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 -5.2210 2.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 -4.1873 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0535 -4.0339 3.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 -0.1046 2.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2777 0.3498 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6524 -0.5805 0.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 -0.2553 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 2.1640 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9593 1.6538 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0820 1.6635 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6779 1.5369 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7595 3.5121 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1453 4.0473 -0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8646 5.2998 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4420 3.8548 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5997 5.3937 -3.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7090 3.8926 -3.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7579 4.7996 -2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6060 6.2788 -2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8556 6.9518 -4.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1040 5.4881 -5.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9046 7.4419 -3.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5631 7.6146 -5.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8209 5.2037 -3.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 6.5986 -3.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8318 5.2185 -6.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 6.3716 -5.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 4.3735 -6.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 3.4073 -5.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9669 4.4799 -3.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 5.0710 -4.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 2.2539 -4.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 3.0449 -5.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 3.4898 -3.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 2.8388 -2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 1.2914 -2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 1.2962 -4.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 -0.0741 -4.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 -0.7387 -3.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0788 0.8462 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 -0.1552 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 -1.3977 -3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6442 -2.0283 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 -2.0516 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 -2.3847 -2.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 -3.2878 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 -3.5526 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 -0.5256 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 -1.6281 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9683 -0.1740 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 -3.7969 6.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6015 -2.5367 6.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -3.6683 8.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 -4.1342 7.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1468 -6.4143 7.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 -5.9635 8.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 -5.6729 7.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 -7.0880 8.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 -4.1460 9.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 -5.4561 10.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 -5.0055 11.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -6.6637 10.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1799 -5.6849 10.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 -4.3917 9.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 -7.3789 8.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 -6.0466 7.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -4.9782 8.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9457 -6.2287 9.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3783 -6.6059 6.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 -7.9622 7.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9542 -7.5406 6.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7830 -6.3092 8.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5851 -5.8124 6.4843 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 1 0 22 23 2 0 22 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 2 0 29 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 51 52 1 0 51 53 1 0 26 54 1 0 54 55 1 0 55 56 2 0 55 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 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 9 86 1 0 10 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 12 92 1 0 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 18104 1 0 19105 1 0 19106 1 0 20107 1 0 20108 1 0 21109 1 0 21110 1 0 25111 1 0 25112 1 0 26113 1 1 27114 1 0 27115 1 0 31116 1 0 31117 1 0 32118 1 0 32119 1 0 33120 1 0 33121 1 0 34122 1 0 34123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 37128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 0 39133 1 0 40134 1 0 40135 1 0 41136 1 0 41137 1 0 42138 1 0 42139 1 0 43140 1 0 43141 1 0 44142 1 0 44143 1 0 45144 1 0 45145 1 0 46146 1 0 46147 1 0 47148 1 0 47149 1 0 48150 1 0 48151 1 0 49152 1 0 49153 1 0 50154 1 0 50155 1 0 51156 1 0 52157 1 0 52158 1 0 52159 1 0 53160 1 0 53161 1 0 53162 1 0 57163 1 0 57164 1 0 58165 1 0 58166 1 0 59167 1 0 59168 1 0 60169 1 0 60170 1 0 61171 1 0 61172 1 0 62173 1 0 62174 1 0 63175 1 0 63176 1 0 64177 1 0 64178 1 0 65179 1 0 65180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 M END