HMDB0031105 RDKit 3D Trierucin 203202 0 0 0 0 0 0 0 0999 V2000 -1.7597 5.5469 5.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 6.4580 5.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 6.5433 3.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9102 7.0868 3.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 7.2085 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 5.9244 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 6.1573 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 6.8045 -1.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 5.9949 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 5.5141 -1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2689 5.7517 -3.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0429 4.3623 -3.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5466 4.5272 -5.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 3.1645 -5.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7701 3.1285 -7.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 1.6286 -7.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 1.3381 -9.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9773 -0.1564 -9.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3371 -0.7296 -9.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3542 -2.2490 -9.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 -2.8622 -8.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 -4.3728 -8.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 -5.0201 -9.1906 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 -5.0575 -7.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 -6.4353 -6.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1817 -6.6801 -5.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 -8.1096 -4.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 -8.2742 -3.6489 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -7.8585 -2.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -7.2515 -3.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 -8.1487 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 -7.3060 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 -7.8362 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0302 -7.1268 1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8003 -7.9086 2.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3878 -7.5350 4.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 -6.2064 4.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6636 -6.2493 6.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 -5.2141 7.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 -3.8083 7.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 -3.3748 7.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 -3.6252 5.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 -2.5936 5.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 -1.2292 5.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 -0.2638 4.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 1.0530 5.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9734 1.5969 6.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0843 1.9856 5.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7181 3.0815 4.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9076 3.4668 3.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 2.3582 2.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1415 -5.9616 -4.5777 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7416 -4.9416 -3.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -4.7451 -3.7535 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5173 -4.0471 -2.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6606 -3.3521 -1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4762 -2.6523 -2.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6823 -1.5489 -3.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 -1.1794 -3.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1404 -0.0642 -4.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 0.0556 -5.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 0.1623 -3.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6923 0.2514 -4.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 0.2124 -2.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 1.3423 -2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8231 1.1820 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 1.1108 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 1.1817 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 2.3924 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 2.4530 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3232 1.2696 2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1572 1.3533 2.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9536 1.4385 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7055 0.1910 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -0.9927 1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 5.0335 6.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 4.7615 5.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6873 6.0665 6.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 6.1065 5.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 7.4864 5.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 5.5678 3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 7.2414 3.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 8.0986 3.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 6.4085 3.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 7.6377 1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0556 7.9052 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 5.1956 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 5.4315 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7259 6.8352 -0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 5.2058 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 7.7754 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 7.0674 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 5.7559 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5860 4.8993 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3686 6.2970 -3.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 6.2046 -3.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2251 3.8808 -3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9917 3.8218 -3.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 5.1659 -5.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3754 5.0568 -5.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3284 2.6409 -6.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 2.6271 -5.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8059 3.6303 -7.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 3.6191 -8.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7314 1.2826 -7.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 1.2155 -6.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5078 1.8256 -9.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 1.7510 -8.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4122 -0.5482 -8.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 -0.3605 -10.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0811 -0.4604 -8.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 -0.3791 -10.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 -2.6089 -10.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4214 -2.5435 -9.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 -2.5218 -7.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4587 -2.5322 -7.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7185 -6.9092 -7.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 -6.9743 -7.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -6.2469 -5.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 -8.7109 -5.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 -8.6266 -5.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3869 -9.2147 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7127 -8.0186 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2873 -7.4433 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 -6.2485 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8873 -7.7333 0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -8.9353 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 -6.0848 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0686 -7.1773 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 -8.9661 2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 -8.0785 3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 -8.2998 5.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 -7.5956 4.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 -5.3368 4.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 -6.1793 5.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 -7.2443 6.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7672 -6.4397 6.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 -5.6276 8.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 -5.2447 7.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 -3.2555 7.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 -3.4225 6.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 -2.3553 7.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 -3.9920 7.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0994 -4.6002 5.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2103 -2.8289 4.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0961 -1.0316 6.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5806 -0.8762 5.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 -0.6118 4.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 -0.1143 3.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0027 0.8984 6.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 1.7549 4.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7415 2.4943 6.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 0.8722 6.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9605 2.3412 5.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3641 1.0681 4.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8707 2.7767 3.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 4.0045 4.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6576 4.2860 2.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7236 3.8080 4.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4263 2.6982 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8167 1.9567 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7869 1.5083 3.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 -3.2762 -3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2706 -4.6530 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4015 -3.9916 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 -2.5609 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1065 -2.0287 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 -3.2470 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3695 -1.8326 -4.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 -0.6709 -2.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 -0.8283 -2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 -2.0784 -4.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 -0.3041 -5.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 0.9358 -4.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 -0.8747 -5.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 0.9084 -5.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 -0.7948 -3.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 1.0129 -3.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0218 -0.6161 -4.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 1.1673 -4.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5374 0.2051 -3.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2322 -0.7864 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 2.2767 -2.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 1.5268 -2.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 1.1247 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 0.9780 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 0.2873 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 1.1735 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 3.2827 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 2.2737 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 2.5500 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 3.3597 2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 1.1479 3.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5114 0.3074 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4866 0.4115 2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4476 2.1823 3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 2.3343 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 1.4876 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 0.2400 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6501 0.0961 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9669 -0.6800 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 -1.8355 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2851 -1.2537 1.8542 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 2 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 2 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 26 52 1 0 52 53 1 0 53 54 2 0 53 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 2 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 0 2 80 1 0 3 81 1 0 3 82 1 0 4 83 1 0 4 84 1 0 5 85 1 0 5 86 1 0 6 87 1 0 6 88 1 0 7 89 1 0 7 90 1 0 8 91 1 0 8 92 1 0 9 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 25117 1 0 25118 1 0 26119 1 0 27120 1 0 27121 1 0 31122 1 0 31123 1 0 32124 1 0 32125 1 0 33126 1 0 33127 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 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 50159 1 0 51160 1 0 51161 1 0 51162 1 0 55163 1 0 55164 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 67186 1 0 68187 1 0 68188 1 0 69189 1 0 69190 1 0 70191 1 0 70192 1 0 71193 1 0 71194 1 0 72195 1 0 72196 1 0 73197 1 0 73198 1 0 74199 1 0 74200 1 0 75201 1 0 75202 1 0 75203 1 0 M END