HMDB0116292 RDKit 3D CDP-DG(i-19:0/i-21:0) 169170 0 0 0 0 0 0 0 0999 V2000 -4.7260 -3.7543 5.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 -2.9904 5.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5873 -1.5917 5.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 -3.0622 3.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 -2.4845 2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2202 -2.6311 1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0272 -2.1411 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 -0.6468 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1528 -0.1854 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4998 1.2401 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2726 1.9231 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7223 2.1443 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4834 3.0408 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 3.0731 2.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9216 4.0533 3.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 4.0418 4.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 3.0526 5.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 1.6120 4.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1331 1.2133 3.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2886 1.6243 3.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 1.2916 1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 2.1882 0.8642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3535 0.0851 1.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 -0.2983 0.2767 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2810 -1.4150 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 -1.2345 -0.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3173 -0.3449 -2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6173 0.3295 -2.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 -0.2471 -2.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9161 0.4251 -3.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 -0.2357 -4.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4785 0.2967 -6.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 1.7227 -6.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 2.3395 -6.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 3.7838 -6.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 4.6273 -6.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 4.8680 -5.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 5.7566 -5.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 6.2579 -4.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 5.3664 -3.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 4.4237 -2.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 5.0988 -2.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1622 6.1350 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 6.7463 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3118 5.7155 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 7.3142 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 -0.6206 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0861 0.4460 1.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6839 -0.0932 1.3896 P 0 0 0 0 0 5 0 0 0 0 0 0 6.4995 1.0953 1.9157 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4086 -0.6545 -0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7588 -1.2793 2.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2999 -2.7700 1.9865 P 0 0 0 0 0 5 0 0 0 0 0 0 6.8776 -3.5544 3.1679 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5155 -2.6432 0.8537 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9408 -3.6043 1.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 -4.3695 2.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 -5.1125 2.1042 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3615 -5.9948 1.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -6.7676 1.1378 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1200 -7.8262 0.1864 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9804 -8.5435 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 -9.5687 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8516 -9.8702 -1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -10.9202 -2.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 -9.1419 -1.5237 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -8.1401 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1815 -7.4389 -0.5759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 -7.2281 2.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 -8.1706 2.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7509 -5.9464 3.2728 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7428 -6.2554 4.1698 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7589 -4.6171 4.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 -4.0697 6.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5625 -3.0363 5.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6774 -3.5000 5.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2366 -1.6584 6.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6201 -1.1645 5.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 -0.9042 4.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 -4.1366 3.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 -2.4796 3.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0894 -1.4118 2.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8356 -3.0652 2.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 -2.1505 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0131 -3.7341 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9621 -2.6759 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 -2.2496 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 -0.1116 0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 -0.5043 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5967 -0.5352 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 -0.8480 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0917 1.3529 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5344 1.7811 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2396 1.3276 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7026 2.9083 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5091 2.8378 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6198 1.3463 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 2.6517 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 4.0622 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8404 2.0726 3.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9582 3.4293 3.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 5.0500 2.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 3.8698 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3262 4.1707 5.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 5.0757 4.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 3.1490 6.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4553 3.4708 4.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5681 1.1973 4.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 1.0158 5.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 0.0860 3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 1.5104 2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 1.0822 3.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4838 2.7021 3.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8954 0.6245 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -2.3192 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 -1.7449 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -1.2876 -2.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 0.2620 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 1.5141 -3.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9874 0.3436 -4.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -1.3338 -4.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 -0.1453 -4.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8856 -0.3275 -7.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5343 -0.0476 -6.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 1.9485 -7.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9924 2.3024 -5.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 2.2521 -5.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7028 1.8860 -7.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 4.1810 -6.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 3.7435 -7.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 4.2226 -7.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 5.6498 -7.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9974 5.3085 -4.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0026 3.8676 -5.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 6.6333 -6.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 5.2517 -6.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 6.9340 -5.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 6.9994 -4.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0726 4.7044 -4.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1830 5.9172 -3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1993 3.5997 -3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4308 3.9364 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7584 5.4471 -2.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1844 4.2874 -1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 6.9959 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 5.7294 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 7.5811 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 5.3084 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 6.0369 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 4.8470 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3634 8.1062 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 6.4903 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5119 7.7435 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 -1.4079 1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8694 -0.9948 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3797 -0.4912 -0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3412 -3.1142 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2656 -3.7184 3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 -5.0479 2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 -4.3798 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 -6.0549 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 -8.3118 0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1013 -10.1538 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7248 -10.7638 -3.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 -11.8836 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 -7.5787 2.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 -7.7627 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 -5.4737 3.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 -5.7373 5.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 44 46 1 0 24 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 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 2 0 63 64 1 0 64 65 1 0 64 66 2 0 66 67 1 0 67 68 2 0 60 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 71 58 1 0 67 61 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 3 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 9 91 1 0 10 92 1 0 10 93 1 0 11 94 1 0 11 95 1 0 12 96 1 0 12 97 1 0 13 98 1 0 13 99 1 0 14100 1 0 14101 1 0 15102 1 0 15103 1 0 16104 1 0 16105 1 0 17106 1 0 17107 1 0 18108 1 0 18109 1 0 19110 1 0 19111 1 0 20112 1 0 20113 1 0 24114 1 6 25115 1 0 25116 1 0 29117 1 0 29118 1 0 30119 1 0 30120 1 0 31121 1 0 31122 1 0 32123 1 0 32124 1 0 33125 1 0 33126 1 0 34127 1 0 34128 1 0 35129 1 0 35130 1 0 36131 1 0 36132 1 0 37133 1 0 37134 1 0 38135 1 0 38136 1 0 39137 1 0 39138 1 0 40139 1 0 40140 1 0 41141 1 0 41142 1 0 42143 1 0 42144 1 0 43145 1 0 43146 1 0 44147 1 0 45148 1 0 45149 1 0 45150 1 0 46151 1 0 46152 1 0 46153 1 0 47154 1 0 47155 1 0 51156 1 0 55157 1 0 57158 1 0 57159 1 0 58160 1 6 60161 1 1 62162 1 0 63163 1 0 65164 1 0 65165 1 0 69166 1 0 70167 1 0 71168 1 1 72169 1 0 M END