HMDB0068694 RDKit 3D TG(i-22:0/i-13:0/22:0) 182181 0 0 0 0 0 0 0 0999 V2000 2.7175 -7.2378 4.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0193 -6.4091 2.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 -5.0251 2.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 -4.4485 4.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -3.0729 4.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5672 -3.1996 4.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 -1.8803 4.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8112 -0.8297 3.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5872 0.4914 3.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4849 1.0552 5.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1060 2.3489 5.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5425 2.5789 5.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1483 2.5962 3.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5748 3.7091 2.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2232 3.6819 1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7798 4.8025 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 4.8957 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7294 3.7408 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3719 3.5458 -1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7719 2.4887 -2.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7048 1.1109 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8518 0.8659 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1932 -0.0223 0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 1.5357 -0.5354 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 1.3502 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 2.3690 0.4108 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7922 2.2407 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 0.9704 1.7611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5947 0.7927 2.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8028 1.7062 3.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -0.5476 3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 -1.0509 4.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0707 -2.3569 4.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -2.7503 5.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6262 -2.7646 4.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6434 -3.6116 3.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0391 -3.7884 2.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 -4.5479 1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 -5.8888 1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2584 -5.7031 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 -5.5119 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 -5.1489 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 -3.6905 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 -2.8274 -1.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 -1.3958 -1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 -0.7261 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 -0.6632 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4764 0.0214 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9455 0.2245 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1718 0.9289 2.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7621 -1.0100 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0079 2.2759 -0.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 3.3353 -1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 4.3271 -1.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 3.4454 -3.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 2.2094 -3.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 2.6415 -5.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 1.5522 -5.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 0.8642 -5.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8576 -0.2310 -6.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 -0.8961 -5.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 0.1157 -5.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6024 0.7654 -6.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7059 1.7690 -6.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1513 2.4623 -7.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1475 2.9010 -5.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 -7.0547 4.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 -7.0686 5.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 -8.3252 3.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0815 -6.8971 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9742 -6.2465 3.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7498 -5.1400 2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1767 -4.4482 2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3951 -4.4188 4.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 -5.1352 5.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -2.8246 5.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 -2.3138 3.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.9008 5.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7768 -3.5166 3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3773 -2.1070 4.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 -1.6091 5.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 -0.6493 3.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0508 -1.1892 2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6450 0.1453 3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2222 1.1893 2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3579 1.1690 5.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7752 0.2616 5.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5545 3.1686 4.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8457 2.6338 6.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1220 1.8602 5.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7706 3.5782 5.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2426 2.9190 3.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2172 1.6443 3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4940 3.6016 2.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7944 4.7159 3.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9841 2.7166 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3291 3.6946 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1025 5.7659 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4199 4.7940 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 4.9004 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0621 5.8760 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8290 2.8283 0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6657 4.0109 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4599 3.3402 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3063 4.5135 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 2.8528 -2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4222 2.4468 -3.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4248 0.3632 -2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7641 0.8055 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 0.3276 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 1.6124 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 3.3492 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 2.5930 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 2.9737 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9547 -1.2050 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 -0.3544 3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 -1.1275 4.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6675 -0.2329 5.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 -3.1087 4.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 -2.6134 5.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 -2.2291 6.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 -3.8365 5.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0589 -1.7746 4.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4196 -3.2343 5.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 -3.0310 2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0757 -4.5041 3.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5617 -4.3599 3.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4960 -2.7555 2.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1162 -3.9234 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4957 -4.7169 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5659 -6.3815 2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2088 -6.5300 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 -4.9724 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -6.6991 1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6526 -6.5482 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 -4.8387 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 -5.7552 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 -5.3537 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6715 -3.5712 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 -3.4629 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6291 -3.0835 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -3.1845 -2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 -1.2530 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 -0.7633 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 -1.3096 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 0.2879 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5660 -1.6478 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5129 -0.0737 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9592 1.0024 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1509 -0.6283 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2816 0.9120 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6950 0.3623 3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2622 1.0121 2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 1.9322 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6417 -0.8645 0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2508 -1.8924 0.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1604 -1.2296 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 4.0237 -3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 4.1376 -2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8334 1.6626 -3.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 1.5613 -3.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 3.1158 -5.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 3.4797 -4.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4811 1.9679 -6.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 0.7980 -6.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9843 0.3597 -4.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1245 1.5693 -4.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 -1.0060 -6.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 0.1312 -7.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 -1.2661 -4.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 -1.7597 -6.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9476 0.7879 -4.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0895 -0.4946 -5.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0564 -0.0225 -7.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7990 1.3214 -7.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5610 1.3444 -5.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6440 3.4231 -7.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7531 1.7918 -8.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2018 2.7033 -8.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9500 3.6683 -5.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9374 2.5826 -4.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2790 3.3961 -6.0419 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 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 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 49 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 64 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 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 21108 1 0 21109 1 0 25110 1 0 25111 1 0 26112 1 1 27113 1 0 27114 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 41136 1 0 42137 1 0 42138 1 0 43139 1 0 43140 1 0 44141 1 0 44142 1 0 45143 1 0 45144 1 0 46145 1 0 46146 1 0 47147 1 0 47148 1 0 48149 1 0 48150 1 0 49151 1 0 50152 1 0 50153 1 0 50154 1 0 51155 1 0 51156 1 0 51157 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