HMDB0064892 RDKit 3D TG(i-21:0/i-21:0/i-15:0) 182181 0 0 0 0 0 0 0 0999 V2000 2.5230 -2.1562 5.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8586 -2.7693 4.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 -4.2535 4.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 -2.1442 3.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7842 -2.7604 3.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 -2.0892 1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7278 -2.6734 1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6837 -4.1293 1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9566 -4.4317 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9837 -5.8755 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2707 -6.8482 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 -6.7417 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 -6.8985 -0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 -6.9656 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 -5.9468 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 -5.7360 0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0244 -6.9721 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 -6.9487 2.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 -5.9524 3.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 -4.5246 3.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9284 -3.7130 3.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 -3.7325 4.9749 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -2.7761 2.9758 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -1.9687 3.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9959 -0.9436 2.4028 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8539 -1.4112 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 -2.0281 0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0674 -1.2944 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1041 -0.0847 0.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2525 -1.8506 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4169 -0.8754 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4526 -1.0996 -2.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3010 -2.4006 -3.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3151 -2.5209 -4.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1036 -1.3219 -5.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7135 -1.3557 -6.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2911 -0.1967 -7.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4243 1.0534 -6.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9571 2.3098 -6.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5790 2.7186 -8.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9628 4.0405 -8.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1783 5.1518 -7.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4392 4.4768 -9.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0146 -0.0931 2.7992 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 1.2499 3.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7085 1.7303 2.8518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9479 2.1421 3.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3993 3.5724 3.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3934 3.9260 1.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6694 5.2592 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1275 6.2625 2.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5905 7.6522 2.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0689 7.6874 2.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 7.5126 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 7.3609 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 7.4040 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 7.2366 -1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 5.8889 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 6.0269 -2.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8943 4.7728 -2.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 4.0013 -1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0697 2.7860 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4732 1.9096 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2686 0.7123 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4698 -0.0861 -1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5830 1.1083 -1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -2.7232 5.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 -2.1335 4.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6501 -1.1144 5.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5509 -2.5879 5.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -4.4405 3.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 -4.7420 4.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 -4.6532 5.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 -2.2771 2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 -1.0545 3.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4814 -2.6822 4.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6001 -3.8391 2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3951 -1.0018 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 -2.3539 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1907 -2.0575 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3377 -2.5937 2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7501 -4.4884 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2508 -4.6751 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5621 -3.9199 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9700 -3.9633 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0893 -6.1501 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6726 -5.9834 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 -7.9024 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5588 -6.6792 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3659 -7.5616 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 -5.7895 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7980 -7.8323 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7077 -6.0773 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 -7.0860 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -8.0141 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 -4.9413 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 -6.0422 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6172 -5.0594 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2675 -5.1519 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 -7.2731 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 -7.8807 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 -8.0075 2.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 -6.9198 3.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2291 -6.0732 2.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -6.2094 4.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0261 -4.4047 4.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -4.0626 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5545 -2.5427 3.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2689 -1.4205 4.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 -0.2156 2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9946 -2.1733 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 -0.5456 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1037 -2.8833 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1112 -1.7460 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 -0.7635 -2.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5566 0.1733 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4847 -1.0005 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3579 -0.2765 -3.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6281 -3.1978 -2.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3020 -2.6800 -3.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0990 -3.4177 -5.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3172 -2.4854 -4.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8254 -1.5708 -6.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4603 -0.3963 -5.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5652 -2.3305 -6.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9953 -1.4188 -5.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7907 -0.1523 -8.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2031 -0.3741 -7.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 0.9186 -5.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4784 1.1840 -5.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8268 2.3687 -6.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2198 3.1382 -6.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6562 2.8156 -8.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3737 2.0135 -8.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8615 3.8429 -8.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2281 5.0606 -7.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1502 6.1197 -8.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4510 5.1981 -6.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4521 4.8947 -9.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4270 3.5599 -10.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7002 5.2226 -10.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1466 2.0614 4.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9071 2.0664 3.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 4.2731 3.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 3.5606 3.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9503 3.1516 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4415 4.0473 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 5.5757 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 5.0102 1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9963 5.9262 3.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2524 6.3178 2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9374 8.2434 3.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 8.1214 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 8.6367 2.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 6.8554 3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2801 6.8338 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 8.5379 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 6.4007 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3911 8.1707 1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5449 8.4318 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 6.6276 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8737 8.0234 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 7.4361 -2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0242 5.6747 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 5.0768 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 6.8638 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8113 6.3802 -3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 4.0920 -3.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8624 5.0218 -2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4246 3.6485 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9675 4.5487 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 2.1985 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9228 3.1845 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 1.5241 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2064 2.4406 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4408 0.0503 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7356 0.2875 -2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7953 -1.1545 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3758 0.0282 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0949 0.1592 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5049 1.7578 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2310 1.5611 -0.7819 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 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 41 43 1 0 25 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 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 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 8 82 1 0 8 83 1 0 9 84 1 0 9 85 1 0 10 86 1 0 10 87 1 0 11 88 1 0 11 89 1 0 12 90 1 0 12 91 1 0 13 92 1 0 13 93 1 0 14 94 1 0 14 95 1 0 15 96 1 0 15 97 1 0 16 98 1 0 16 99 1 0 17100 1 0 17101 1 0 18102 1 0 18103 1 0 19104 1 0 19105 1 0 20106 1 0 20107 1 0 24108 1 0 24109 1 0 25110 1 6 26111 1 0 26112 1 0 30113 1 0 30114 1 0 31115 1 0 31116 1 0 32117 1 0 32118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 36126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 39131 1 0 39132 1 0 40133 1 0 40134 1 0 41135 1 0 42136 1 0 42137 1 0 42138 1 0 43139 1 0 43140 1 0 43141 1 0 47142 1 0 47143 1 0 48144 1 0 48145 1 0 49146 1 0 49147 1 0 50148 1 0 50149 1 0 51150 1 0 51151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 1 0 54156 1 0 54157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 63175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END