HMDB0259893 RDKit 3D Wilforine 111116 0 0 0 0 0 0 0 0999 V2000 -6.4109 -0.9585 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 -0.8366 -1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 -0.9158 -3.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9213 -0.6399 -0.9819 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6137 -0.5504 -1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 -0.3781 -0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -1.6084 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0214 -1.8263 0.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 -1.7957 2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9054 -2.0541 2.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6248 -1.5104 3.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 -2.8340 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6767 -3.3884 -1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 -4.6473 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8972 -5.2845 -2.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 -5.2556 -0.1396 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 -2.6087 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2844 -1.5812 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 -2.0156 -2.7283 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 -2.1331 -4.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 -2.6241 -5.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 -1.8269 -4.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1863 -0.4409 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 -0.5900 0.4257 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 -1.7867 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9836 -2.3867 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 -1.5778 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1359 -2.0190 -0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -2.2779 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7669 -3.2982 -1.7811 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6173 -1.5875 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5817 -2.3914 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7235 -1.8770 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9126 -0.5135 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 0.2410 0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8598 -0.2384 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 0.7801 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 1.8342 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6436 2.8590 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 4.0985 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 3.2391 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7971 3.9569 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 2.9072 -0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 1.7093 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 1.9484 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 2.2851 1.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 3.5227 2.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5076 4.3789 1.4693 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 3.7735 3.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1408 5.0195 4.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9279 5.2858 5.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 4.3785 6.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0916 3.1299 5.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2938 2.8376 4.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8984 0.8571 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1104 1.5022 -0.1954 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2212 1.6788 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3741 2.3864 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2821 1.2856 1.7243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 0.8602 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 1.5618 -2.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 0.5363 -1.9029 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3810 -1.4405 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9383 -0.0149 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9492 -1.6824 -2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5723 -1.4686 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6968 0.2830 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1535 -1.3322 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5719 -2.1922 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0125 -2.9763 3.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2495 -1.2225 3.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 -3.5856 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 -6.1918 -2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 -4.5990 -2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 -5.5754 -3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 -3.5264 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 -1.3369 -2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 -2.9303 -4.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -3.5274 -5.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 -1.8203 -5.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9579 -2.8205 2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 -3.1994 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -1.5650 2.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 -0.4675 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 -2.0097 1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4670 -3.4850 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4691 -2.4742 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8013 -0.0505 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 1.3353 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 0.2704 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0898 1.4462 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4748 2.3541 0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 2.5761 -1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6767 4.6471 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9165 4.7745 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4329 3.7705 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 1.0444 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 2.8925 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 5.7965 3.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 6.2654 5.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 4.6108 7.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3277 2.3971 6.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 1.8536 4.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 0.5681 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0670 3.4427 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2374 2.2939 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5297 1.8859 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 2.1692 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 0.9608 -3.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 2.3679 -2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7721 0.8932 -2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 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 9 11 2 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 12 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 18 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 49 1 0 49 50 2 0 50 51 1 0 51 52 2 0 52 53 1 0 53 54 2 0 45 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 2 0 44 60 1 0 60 61 1 0 60 62 1 0 23 6 1 0 36 31 1 0 54 49 1 0 55 6 1 0 25 17 1 0 60 23 1 0 1 63 1 0 1 64 1 0 1 65 1 0 5 66 1 0 5 67 1 0 7 68 1 0 10 69 1 0 10 70 1 0 10 71 1 0 12 72 1 0 15 73 1 0 15 74 1 0 15 75 1 0 17 76 1 0 18 77 1 0 21 78 1 0 21 79 1 0 21 80 1 0 26 81 1 0 26 82 1 0 26 83 1 0 27 84 1 0 27 85 1 0 32 86 1 0 33 87 1 0 34 88 1 0 37 89 1 0 37 90 1 0 38 91 1 0 38 92 1 0 39 93 1 0 40 94 1 0 40 95 1 0 40 96 1 0 44 97 1 0 45 98 1 0 50 99 1 0 51100 1 0 52101 1 0 53102 1 0 54103 1 0 55104 1 0 58105 1 0 58106 1 0 58107 1 0 61108 1 0 61109 1 0 61110 1 0 62111 1 0 M END