HMDB0069915 RDKit 3D TG(i-24:0/i-14:0/i-22:0) 191190 0 0 0 0 0 0 0 0999 V2000 -8.0212 -1.8179 7.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3643 -1.8119 5.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9149 -0.4275 5.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7643 -2.8502 5.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0209 -4.2826 5.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4746 -4.8453 6.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9589 -4.7274 6.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3238 -5.4922 5.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8315 -5.2146 5.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1302 -5.9031 4.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 -5.4623 4.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 -6.0037 3.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5196 -5.3962 3.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -5.7555 2.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 -5.3788 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 -3.9895 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 -2.8696 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4458 -1.6155 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 -0.3270 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 -0.1087 2.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 1.3321 2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 1.5523 3.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 2.9619 3.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6273 3.5870 2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 4.7036 2.4944 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 3.1684 0.9648 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2728 3.9871 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2113 3.5272 -1.4024 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6622 4.7092 -2.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0095 5.8894 -1.7766 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 7.1235 -2.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0274 7.1406 -3.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 8.3975 -1.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 8.6285 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 9.9037 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 10.2214 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 9.2024 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 9.6603 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 8.5973 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 8.2345 2.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 7.1842 2.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 5.9523 1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8852 4.7670 2.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7304 3.5666 1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 3.8348 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 2.6293 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 2.8962 -1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 1.7938 -3.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 1.7791 -3.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7679 0.7815 -4.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.6561 -4.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2348 -1.2090 -3.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 -0.9853 -2.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 2.3472 -1.7695 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 1.2351 -2.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0546 1.2725 -2.6584 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1005 0.0545 -2.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3909 -1.0469 -3.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2606 -1.6357 -2.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5685 -2.7742 -3.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 -2.3777 -4.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 -3.5071 -5.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 -4.6373 -5.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -5.7785 -6.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 -5.3592 -7.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -6.5727 -8.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 -6.2772 -9.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 -5.8307 -10.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 -5.2038 -9.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0635 -0.7490 7.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0416 -2.2304 7.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8011 -2.3533 7.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4859 -1.7604 5.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4113 -0.2090 4.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8099 -0.4633 5.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1381 0.3555 6.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0815 -2.6865 3.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6371 -2.6656 5.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6688 -4.9448 4.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1482 -4.3860 5.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7585 -5.9386 6.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8911 -4.4323 7.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5986 -5.1720 7.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6271 -3.6918 6.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6698 -5.1206 4.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4715 -6.5731 5.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6796 -4.1192 5.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3925 -5.5654 6.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -5.4505 3.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -6.9784 4.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 -4.3558 4.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 -5.7462 5.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -5.9189 2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 -7.1164 3.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4515 -4.3227 3.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0131 -5.8283 4.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -5.2746 2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5893 -6.8512 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -6.0573 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 -5.5548 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 -3.7884 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 -3.8359 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 -2.7673 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9564 -2.9287 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -1.7237 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -1.6550 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 -0.1627 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 0.4719 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 -0.8127 2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5659 -0.2694 3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 1.5715 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 2.0202 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 1.3093 4.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4268 0.8129 3.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7841 3.0699 4.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 3.5878 3.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3150 4.2422 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 4.9737 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 3.4413 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7573 4.8320 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 4.5898 -3.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 9.2569 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5093 8.3935 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 8.6232 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 7.7594 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4222 9.9230 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 10.7558 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 11.1949 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 10.4088 -1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0493 9.2011 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 8.2179 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 9.8092 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 10.6069 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5706 9.0965 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 7.7828 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7479 7.9489 2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 9.1653 2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 6.8901 3.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2457 7.6041 2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4506 6.2250 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 5.6697 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 4.4725 3.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9607 4.9597 2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 2.6955 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6442 3.2928 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 4.7223 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4436 3.9425 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 2.4181 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 1.7645 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 2.9443 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 3.8762 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0764 0.8545 -2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 2.1322 -3.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 1.8355 -2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 2.7996 -3.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 1.0073 -4.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3244 0.9680 -5.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -1.2482 -4.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0615 -0.7227 -4.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -1.3931 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 -2.2774 -4.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -0.7075 -1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 -2.0722 -2.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9165 -0.4769 -2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0332 0.3187 -3.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 -0.3474 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 -0.6244 -4.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1035 -1.8630 -3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6453 -2.0649 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4737 -0.9238 -2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 -3.0668 -2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2651 -3.6435 -3.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7527 -2.0056 -5.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 -1.5515 -4.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -3.8607 -4.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 -3.1038 -6.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 -5.0122 -4.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0296 -4.3072 -6.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -6.6086 -6.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 -6.1336 -5.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 -4.9885 -8.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 -4.5990 -7.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 -6.9549 -7.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 -7.3524 -8.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 -7.1944 -9.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9213 -6.6773 -10.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6133 -5.7384 -11.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7229 -4.8825 -10.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3354 -4.2016 -9.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 -5.4815 -8.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 -5.2687 -9.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 28 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 67 68 1 0 67 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 6 82 1 0 7 83 1 0 7 84 1 0 8 85 1 0 8 86 1 0 9 87 1 0 9 88 1 0 10 89 1 0 10 90 1 0 11 91 1 0 11 92 1 0 12 93 1 0 12 94 1 0 13 95 1 0 13 96 1 0 14 97 1 0 14 98 1 0 15 99 1 0 15100 1 0 16101 1 0 16102 1 0 17103 1 0 17104 1 0 18105 1 0 18106 1 0 19107 1 0 19108 1 0 20109 1 0 20110 1 0 21111 1 0 21112 1 0 22113 1 0 22114 1 0 23115 1 0 23116 1 0 27117 1 0 27118 1 0 28119 1 6 29120 1 0 29121 1 0 33122 1 0 33123 1 0 34124 1 0 34125 1 0 35126 1 0 35127 1 0 36128 1 0 36129 1 0 37130 1 0 37131 1 0 38132 1 0 38133 1 0 39134 1 0 39135 1 0 40136 1 0 40137 1 0 41138 1 0 41139 1 0 42140 1 0 42141 1 0 43142 1 0 43143 1 0 44144 1 0 44145 1 0 45146 1 0 45147 1 0 46148 1 0 46149 1 0 47150 1 0 47151 1 0 48152 1 0 48153 1 0 49154 1 0 49155 1 0 50156 1 0 50157 1 0 51158 1 0 52159 1 0 52160 1 0 52161 1 0 53162 1 0 53163 1 0 53164 1 0 57165 1 0 57166 1 0 58167 1 0 58168 1 0 59169 1 0 59170 1 0 60171 1 0 60172 1 0 61173 1 0 61174 1 0 62175 1 0 62176 1 0 63177 1 0 63178 1 0 64179 1 0 64180 1 0 65181 1 0 65182 1 0 66183 1 0 66184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 69191 1 0 M END