HMDB0069820 RDKit 3D TG(i-24:0/22:0/i-16:0) 197196 0 0 0 0 0 0 0 0999 V2000 10.6931 2.4268 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7440 2.7037 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7684 3.7944 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9603 4.2060 -1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8065 4.7624 -2.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2143 6.0073 -2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0582 6.5494 -2.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9134 5.5758 -3.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3774 5.1434 -1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 6.3102 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3744 5.8969 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 4.8561 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 4.5522 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9397 3.5527 2.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 3.6954 1.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 3.7374 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 2.5344 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6298 2.8417 -1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 1.7356 -2.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 1.9520 -4.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 2.0548 -3.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 2.2402 -4.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 2.1340 -6.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 2.5251 -4.6324 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6202 2.7279 -5.6090 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9515 2.2501 -5.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0037 0.9196 -4.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2387 0.4521 -4.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2204 1.2473 -4.3828 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5062 -0.8613 -3.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 -1.7644 -3.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7042 -3.0460 -2.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7514 -3.8555 -3.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0188 -5.0822 -2.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8590 -5.9985 -2.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2973 -7.1636 -1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7354 -6.7956 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6371 -6.1701 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4933 -7.1116 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3518 -6.5957 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 -5.3631 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5321 -4.8598 1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 -5.8719 1.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 -5.5471 2.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 -5.0899 3.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 -3.7820 4.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 -3.3686 5.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3718 -4.3030 6.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -4.4998 6.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4727 -5.4623 7.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -6.8185 7.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9646 -5.6011 8.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 4.3273 -5.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 4.4121 -4.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1941 5.5814 -3.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 6.6455 -4.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4364 5.6870 -1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2701 4.6371 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 3.2432 -1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4539 2.9224 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2348 1.4604 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9256 0.8934 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 -0.5526 -1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 -1.3051 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 -2.7144 -1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -3.5453 -1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6959 -2.9556 -1.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8699 -3.8683 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 -3.2702 -1.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3270 -4.1469 -1.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0477 -3.1239 -3.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7159 1.9397 1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8621 3.3350 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5379 1.7437 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0788 1.7384 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7657 2.9019 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7530 3.3429 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6148 4.6428 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3427 3.3037 -2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8270 4.9169 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0626 4.8481 -3.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9785 3.9920 -2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9571 6.8463 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8725 5.7978 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6648 7.4690 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3554 6.8193 -3.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0828 6.1638 -3.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1080 4.7420 -3.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4958 4.4736 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0770 4.5523 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6064 7.1000 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9738 6.7397 -1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9018 6.7959 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1633 5.5683 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3585 5.2987 -0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5823 4.0106 -0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 4.3088 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6496 5.5390 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3589 2.5192 1.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9688 3.4884 3.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 4.6652 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8846 2.9366 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 4.6578 -0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8759 3.7115 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3982 2.4060 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 1.6453 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 3.1453 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 3.7587 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5087 0.7849 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 1.6197 -2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 1.0483 -4.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5007 2.8652 -4.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 2.8844 -2.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 1.0709 -3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2924 2.5625 -6.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4764 2.9726 -4.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5956 2.2643 -6.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0280 -0.8180 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2367 -1.3901 -4.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8378 -1.9940 -4.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5601 -1.2062 -2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7584 -3.5837 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1032 -2.7733 -1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7027 -3.2588 -3.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5405 -4.1028 -4.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5260 -4.8257 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8001 -5.6684 -3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5973 -6.4276 -3.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9438 -5.5355 -2.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1828 -7.6321 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4991 -7.9193 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0037 -7.7596 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6057 -6.1447 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0798 -5.9770 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3665 -5.2148 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8462 -8.0428 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 -7.4577 -0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 -6.4121 2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 -7.3899 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4793 -4.5225 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 -5.4143 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 -4.8020 2.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -3.9037 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -6.7739 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -6.3021 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 -4.8942 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 -6.5255 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 -5.9096 4.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 -5.0306 4.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -3.6209 4.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9389 -2.9995 3.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 -2.3862 5.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 -3.1285 5.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 -3.8346 7.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9263 -5.2735 6.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 -4.8949 5.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 -3.5353 6.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 -5.0489 8.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 -7.2659 6.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -6.8410 7.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 -7.4898 8.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 -4.6240 7.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4119 -6.3698 7.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 -5.8960 9.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8813 4.8020 -5.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6496 4.5267 -6.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9820 6.6669 -1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5044 5.7970 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3200 4.6810 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3933 4.8665 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8659 2.8842 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5961 2.6116 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 3.5645 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 3.0479 0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0626 0.8597 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2486 1.3590 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 1.4710 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 0.7889 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8318 -1.0079 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1004 -0.5188 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 -1.4667 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 -0.8312 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9146 -2.6328 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -3.2435 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 -3.6789 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 -4.5516 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -2.8756 -2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 -1.9684 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 -4.0070 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 -4.8950 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 -2.2931 -1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2453 -4.5982 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5207 -4.9207 -2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2016 -3.4697 -1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 -3.5755 -3.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1752 -3.6206 -3.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0427 -2.0707 -3.7441 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 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 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 50 52 1 0 25 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 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 19109 1 0 19110 1 0 20111 1 0 20112 1 0 21113 1 0 21114 1 0 25115 1 6 26116 1 0 26117 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 46151 1 0 47152 1 0 47153 1 0 48154 1 0 48155 1 0 49156 1 0 49157 1 0 50158 1 0 51159 1 0 51160 1 0 51161 1 0 52162 1 0 52163 1 0 52164 1 0 53165 1 0 53166 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