HMDB0069153 RDKit 3D TG(i-22:0/i-21:0/19:0) 197196 0 0 0 0 0 0 0 0999 V2000 -3.9213 3.8324 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1216 3.2379 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7338 2.1101 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9167 1.5472 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6248 0.4513 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3923 0.6555 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6133 1.4480 -0.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8186 2.8512 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3725 3.9166 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9463 4.0325 -1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7378 5.1892 -2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1817 6.5051 -2.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4508 6.9407 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9862 7.0550 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2402 7.4663 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 7.5587 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2658 8.5757 -1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 8.3298 -1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 6.9916 -1.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3888 6.5002 -2.7239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4106 6.1517 -1.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 4.8775 -2.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 4.0795 -1.8503 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0815 4.8667 -1.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 4.1137 -1.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 3.9321 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1946 4.4699 0.7176 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1302 3.0945 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 3.1982 2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 2.1901 2.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5581 0.8092 2.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 -0.2709 2.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7935 -0.3487 4.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6602 -1.4947 4.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0487 -1.6127 4.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3836 -1.4411 2.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8251 -1.8495 2.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4079 -1.5557 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7916 -1.9615 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5195 -1.2782 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9504 -1.6519 -1.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5952 -3.0808 -1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0475 -3.1799 -3.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6280 -4.5609 -3.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5382 -5.1148 -2.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -6.5112 -3.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7451 -6.4288 -4.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 -7.1564 -2.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 2.8289 -2.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 1.6464 -1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 1.6788 -0.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 0.3262 -2.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 -0.8005 -1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -0.6575 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.7046 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -3.0775 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0312 -4.1122 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 -4.1999 1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 -5.1288 2.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 -5.4731 3.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5689 -4.4141 4.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 -3.6922 3.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4969 -4.6624 3.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 -3.9329 2.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5344 -4.8585 1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4933 -4.1408 0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -3.6046 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7532 -2.8900 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9057 -3.5764 -1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5534 -2.5154 -2.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0223 -3.9430 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0314 3.1887 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0584 3.8653 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 4.7984 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8635 4.0665 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7908 2.9009 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9481 2.3724 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9142 1.3146 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4307 1.0787 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5499 2.3689 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8851 -0.4073 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3032 -0.0285 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6266 -0.4216 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6661 1.0158 -1.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4049 0.8301 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0709 1.2797 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9870 2.9791 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5091 3.1248 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9183 3.7730 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8291 4.9184 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5347 3.1410 -2.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3044 4.2832 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6840 5.2052 -3.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3594 4.9381 -3.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9826 7.2641 -3.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2533 6.5991 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5684 6.1454 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8715 7.8964 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6413 6.0688 -1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8202 7.8591 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4506 6.6768 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7029 8.3917 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 6.5503 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3133 7.7190 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 9.5834 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 8.5622 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 9.1645 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 8.3328 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 5.0261 -3.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3305 4.3420 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6463 3.8598 -0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3624 4.9882 -3.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 5.8459 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1102 3.6126 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 2.1078 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3031 4.1970 2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 2.9939 2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9733 2.3438 3.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 2.4285 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5304 0.6196 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 0.6495 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9722 -1.2838 2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3429 -0.2606 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 0.6148 4.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7949 -0.5321 4.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0496 -2.4334 4.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6813 -1.5555 5.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3860 -2.6756 4.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7620 -1.0046 4.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7609 -2.1495 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3669 -0.3783 2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4615 -1.3014 3.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9686 -2.9314 2.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6490 -0.4261 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4962 -1.9700 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5297 -1.7535 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6714 -3.0824 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8212 -0.1674 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7257 -1.2254 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5754 -1.2375 -2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 -1.0567 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7758 -3.4151 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4456 -3.7609 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8371 -2.8680 -3.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 -2.4950 -3.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5041 -5.2492 -3.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2205 -4.5094 -4.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 -4.4692 -2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7836 -5.1384 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0920 -7.1764 -3.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0847 -7.3027 -4.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5650 -6.3223 -5.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0851 -5.5274 -4.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3556 -6.9793 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 -8.2196 -2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 -6.6432 -2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 0.3724 -3.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 0.1416 -3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -1.7999 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 -0.7923 -0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 -0.6364 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 0.3353 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 -1.4777 0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 -1.6309 1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 -3.0879 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 -3.3918 -0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0259 -5.1127 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9522 -3.8856 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -4.4096 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 -3.1678 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6531 -6.1133 2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3246 -4.7571 3.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 -6.2655 3.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9106 -6.0622 4.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0911 -4.8156 5.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 -3.6110 4.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -3.0302 3.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 -3.0040 4.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0781 -5.5540 2.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0795 -5.0111 4.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 -3.3470 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0064 -3.2020 3.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1663 -5.2289 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1164 -5.7728 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2448 -4.9138 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0165 -3.3866 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 -4.4674 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 -2.9885 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1527 -2.4519 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1649 -1.9468 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6320 -4.4284 -2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3297 -1.5015 -2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1640 -2.6614 -3.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6483 -2.6572 -2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0519 -5.0418 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9006 -3.3867 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0124 -3.6946 -1.3673 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 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 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 23 49 1 0 49 50 1 0 50 51 2 0 50 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 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 3 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 22109 1 0 22110 1 0 23111 1 1 24112 1 0 24113 1 0 28114 1 0 28115 1 0 29116 1 0 29117 1 0 30118 1 0 30119 1 0 31120 1 0 31121 1 0 32122 1 0 32123 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 47151 1 0 47152 1 0 47153 1 0 48154 1 0 48155 1 0 48156 1 0 52157 1 0 52158 1 0 53159 1 0 53160 1 0 54161 1 0 54162 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 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