HMDB0056087 RDKit 3D DG(22:0/0:0/22:0) 144143 0 0 0 0 0 0 0 0999 V2000 -16.2959 -0.6213 -2.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6711 -1.1540 -2.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2708 -1.6854 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4251 -0.7736 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1953 -0.2250 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3573 -1.3110 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1277 -0.9485 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9517 -0.3616 0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0771 0.9215 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6739 1.3918 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0313 0.3854 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6509 0.8490 -1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7257 1.1149 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4803 -0.0672 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5718 0.3161 1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2281 0.7918 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3784 1.1871 2.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0165 1.6661 1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 0.6446 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 1.2449 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0079 2.3970 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 2.9730 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 4.0086 0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7574 2.4414 -1.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 2.8650 -1.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 2.7676 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 3.6406 0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 1.3868 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 0.4602 -0.9047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 -0.2390 -1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5973 -0.0604 -2.4187 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -1.2117 -2.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 -1.3552 -2.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0223 -1.8242 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4585 -2.0097 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2954 -2.4608 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4708 -2.7358 1.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4152 -3.8152 1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2089 -3.7830 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1277 -2.5531 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0808 -2.5525 1.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9999 -1.3153 1.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9227 -1.3102 2.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9467 -0.2710 2.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0971 -0.1986 1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8525 -0.0244 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1880 0.0846 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0120 1.2595 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2924 1.2624 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2267 2.3683 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4287 2.2340 -1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3946 3.3240 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7389 -1.0466 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6790 -0.8961 -3.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2989 0.5049 -2.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6563 -1.9655 -3.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3886 -0.3974 -3.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6772 -2.6235 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.3017 -2.0805 -1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.0874 -1.1990 0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9958 0.1278 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5938 0.3560 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6959 0.5090 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0304 -1.8263 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2124 -2.1144 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7612 -1.9106 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4287 -0.2972 2.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4693 -1.1613 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1624 -0.1995 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5619 1.6998 0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6369 0.7734 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1485 1.5365 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7858 2.3904 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8799 -0.5928 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6455 0.2454 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7395 1.7654 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2497 0.0337 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7392 1.3902 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0476 2.0100 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9847 -0.9030 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4211 -0.5014 0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3566 -0.5682 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0700 1.0825 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3418 1.7422 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7609 -0.0204 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2151 0.3447 2.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9106 1.9697 2.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2359 2.5068 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4454 2.1117 2.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0034 -0.2638 1.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6501 0.3834 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2525 0.4026 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3494 1.4913 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5714 3.2112 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 2.1129 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 3.9993 -1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 2.4426 -2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 3.1899 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 3.4450 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 1.4991 0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 1.0610 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 -0.8545 -3.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 -2.2421 -2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 -0.3475 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6330 -1.9905 -2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5646 -2.8209 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 -1.1536 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9976 -1.0400 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9871 -2.6853 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 -1.7295 1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6554 -3.4154 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0469 -3.0249 3.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0225 -1.7756 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8018 -4.7833 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1289 -3.9043 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9587 -4.6718 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7503 -3.9278 -0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5079 -1.6486 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7298 -2.6760 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7801 -3.4113 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5799 -2.4299 2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4060 -1.2835 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2649 -0.4384 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4339 -2.3316 2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2544 -1.3097 3.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3916 -0.4217 3.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4468 0.7782 2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7700 0.6582 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7594 -1.1061 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4093 -0.9658 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2715 0.8740 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7418 -0.8784 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9729 0.1552 -1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4627 2.1929 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3271 1.1894 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9208 1.3309 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8068 0.2917 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6580 2.2046 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7875 3.3696 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0412 2.3278 -2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8539 1.2431 -1.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4094 2.8830 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3922 4.1760 -1.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 20.1873 3.7443 -0.1129 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 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 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 51 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 21 94 1 0 21 95 1 0 25 96 1 0 25 97 1 0 26 98 1 0 27 99 1 0 28100 1 0 28101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 34107 1 0 35108 1 0 35109 1 0 36110 1 0 36111 1 0 37112 1 0 37113 1 0 38114 1 0 38115 1 0 39116 1 0 39117 1 0 40118 1 0 40119 1 0 41120 1 0 41121 1 0 42122 1 0 42123 1 0 43124 1 0 43125 1 0 44126 1 0 44127 1 0 45128 1 0 45129 1 0 46130 1 0 46131 1 0 47132 1 0 47133 1 0 48134 1 0 48135 1 0 49136 1 0 49137 1 0 50138 1 0 50139 1 0 51140 1 0 51141 1 0 52142 1 0 52143 1 0 52144 1 0 M END