HMDB0070524 RDKit 3D TG(i-24:0/a-25:0/i-13:0)[rac] 197196 0 0 0 0 0 0 0 0999 V2000 7.4269 -3.6683 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 -4.5050 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0534 -3.4938 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9591 -2.6155 -1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -4.1449 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 -4.9878 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4922 -5.6330 1.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 -4.6738 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5996 -3.7239 2.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 -4.5182 4.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -3.6351 5.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0159 -2.6490 5.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 -2.9716 6.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3164 -3.7010 5.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 -3.9084 6.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1711 -2.5737 6.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 -2.6720 7.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8383 -1.2410 7.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0979 -0.3470 6.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3724 -0.7998 5.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5789 0.0437 4.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4918 1.4886 4.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7465 2.3352 3.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9563 2.0163 2.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5192 1.9870 2.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 1.7899 1.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8008 2.1259 3.7157 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3862 2.0083 3.6634 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8134 3.3475 4.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4262 3.1896 4.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 4.2872 4.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 5.3933 4.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 4.1510 4.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 4.8201 4.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8369 4.4052 2.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 4.6275 1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 6.0882 1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 6.0995 0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2627 5.4194 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 5.9063 -1.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 5.0900 -2.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 5.0572 -3.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 4.1878 -4.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 4.6581 -5.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 3.7740 -6.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 2.3235 -6.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3181 1.5413 -7.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 0.0651 -7.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7602 -0.7056 -8.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0242 -2.1504 -8.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0142 -3.0599 -7.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4831 -2.9187 -6.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 -2.9814 -5.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6922 -2.8227 -4.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -4.3710 -5.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 0.8937 4.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4747 0.6929 4.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 0.1245 2.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 -0.1452 2.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -0.1923 2.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 0.8810 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1419 1.1304 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2572 -0.0153 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3663 0.5092 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7996 -0.6077 -2.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8997 -0.2036 -3.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1291 0.2656 -2.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1799 0.6400 -3.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7818 1.7305 -4.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9629 1.9641 -5.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6197 3.0226 -4.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3234 -4.2877 -0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3186 -3.2545 -1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 -2.8289 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9697 -5.1415 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3015 -5.0528 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3730 -2.9035 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 -3.1132 -2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6941 -1.7879 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 -2.1322 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 -4.7399 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9504 -3.3364 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 -5.8003 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0858 -4.3518 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5562 -6.3201 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2092 -6.3269 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 -4.0804 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 -5.2973 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -3.1111 2.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 -3.0552 2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7707 -5.0907 3.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 -5.2330 4.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 -4.2957 6.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 -3.1587 5.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 -1.9234 4.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 -1.9328 6.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 -3.4556 7.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8104 -1.9561 6.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6322 -3.1666 4.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 -4.7221 4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 -4.4073 5.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4818 -4.5915 6.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3152 -1.8948 5.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 -2.0797 7.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2328 -3.1533 6.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3050 -3.2572 8.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 -1.2143 8.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0113 -0.7734 8.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2794 -0.1948 5.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3332 0.6839 6.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2911 -1.8672 5.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2323 -0.5805 6.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6211 -0.1605 4.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8617 -0.2788 3.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2866 1.7215 5.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5144 1.7903 5.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8358 2.3417 3.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5294 3.4236 3.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3283 1.0880 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1988 2.8272 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 1.8670 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 3.6466 5.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9997 4.1090 3.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 3.0330 4.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 4.5257 6.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 4.7672 4.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 5.9364 4.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 3.2678 2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7894 4.7859 2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 4.0270 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 4.1931 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 6.7123 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9116 6.4510 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 5.5995 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2614 7.1559 0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 4.3241 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 5.5566 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 6.0133 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 6.9530 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 5.5844 -3.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 4.0711 -2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 4.5834 -3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 6.0533 -3.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 4.2160 -5.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 3.1350 -4.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 5.6879 -6.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 4.6220 -5.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 3.8449 -7.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6991 4.1417 -7.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9931 2.2100 -5.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2693 1.8860 -5.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2539 1.8957 -8.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 1.6302 -8.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 -0.2969 -6.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 0.0864 -6.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 -0.5909 -9.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6269 -0.2160 -9.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 -2.3139 -8.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 -2.5440 -9.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 -2.9963 -8.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -4.1463 -8.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7116 -2.1672 -6.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 -3.9112 -6.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 -2.2081 -5.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 -3.6959 -4.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 -2.7610 -3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 -1.9231 -4.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8829 -4.5260 -6.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2566 -5.1002 -5.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5526 -4.4681 -4.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4059 -0.0508 4.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9071 1.0701 5.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7063 -0.2442 2.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7367 -1.1786 1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 1.7924 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 0.6081 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7651 1.6018 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 1.9313 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 -0.2835 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6822 -0.8763 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 0.9570 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 1.3415 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -0.9089 -3.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 -1.5099 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 0.4744 -4.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1781 -1.1538 -4.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -0.5794 -2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9534 1.0710 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1219 0.9587 -3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 -0.2861 -4.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 1.4893 -5.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0621 1.1768 -6.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8758 2.9678 -6.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8683 2.0055 -5.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9999 3.8932 -4.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 3.1335 -3.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2719 2.9681 -3.1522 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 3 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 1 0 25 26 2 0 25 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 52 53 1 0 53 54 1 0 53 55 1 0 28 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 58 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 4 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 21113 1 0 21114 1 0 22115 1 0 22116 1 0 23117 1 0 23118 1 0 24119 1 0 24120 1 0 28121 1 6 29122 1 0 29123 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 50159 1 0 51160 1 0 51161 1 0 52162 1 0 52163 1 0 53164 1 0 54165 1 0 54166 1 0 54167 1 0 55168 1 0 55169 1 0 55170 1 0 56171 1 0 56172 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