HMDB0110682 RDKit 3D TG(i-19:0/19:0/12:0) 161160 0 0 0 0 0 0 0 0999 V2000 -0.2403 0.1714 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 0.6067 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 2.0080 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 1.9363 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0517 3.2438 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 4.3995 -1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 4.4688 -2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 3.4954 -2.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 3.8158 -3.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8274 2.8891 -3.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 2.9538 -2.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 2.1406 -3.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 0.6971 -3.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 -0.1102 -2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -1.5530 -2.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5889 -2.5196 -1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 -3.9063 -2.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2578 -5.0137 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 -5.0134 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 -5.9646 -0.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 -4.1212 -1.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4893 -4.2750 -1.2201 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3065 -4.6515 -2.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2476 -3.6907 -3.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8846 -3.8513 -4.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 -4.9496 -4.7865 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8773 -2.8834 -5.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 -1.5762 -5.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 -0.8138 -4.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3442 -0.5269 -4.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8890 0.2535 -3.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3467 0.5735 -3.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9290 1.3645 -2.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8084 0.6415 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4433 1.5233 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3902 0.9502 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9715 0.7230 1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 -3.2087 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 -2.8875 0.7925 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 -3.7536 1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8039 -4.9616 1.6817 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 -3.2934 3.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5827 -4.4579 4.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 -5.2102 3.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 -4.2789 3.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 -3.7550 4.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 -2.7923 4.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 -2.2467 5.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -1.5613 6.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 -0.3777 5.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1533 0.7755 5.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 1.9482 5.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5627 1.6475 3.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 1.2939 2.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 2.4919 2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2466 2.1310 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1681 3.2840 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0681 3.6520 1.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 4.5091 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2281 1.0762 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -0.3423 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5307 -0.5240 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9277 -0.0657 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 0.5607 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8188 2.7586 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 2.2387 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 1.3214 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3592 1.2986 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 3.5437 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8146 3.0921 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6067 4.6195 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9081 5.3141 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7967 5.5001 -2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8208 4.5383 -3.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 3.6299 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 2.4698 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 3.6705 -4.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9562 4.8887 -3.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 1.8360 -3.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 3.0155 -4.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2004 2.4780 -1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 4.0091 -2.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 2.6252 -3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 2.2772 -2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 0.1983 -3.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0903 0.6098 -4.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 0.1996 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7834 -0.0687 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2864 -1.8247 -2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 -1.6410 -3.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 -2.2751 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1632 -2.3862 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8627 -4.0907 -2.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -3.9474 -3.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 -4.8548 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6012 -6.0186 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5653 -5.2144 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 -5.6687 -2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 -4.6872 -2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 -3.2998 -6.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 -2.7041 -6.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 -1.6650 -5.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 -0.9347 -6.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3702 0.1817 -4.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 -1.3034 -3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9085 -1.4681 -4.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4223 0.1222 -5.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8081 -0.3629 -2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3477 1.1834 -3.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5419 1.1514 -4.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9583 -0.3662 -3.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0143 1.5664 -2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4316 2.3668 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 0.5743 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3036 -0.3332 -1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5282 1.6812 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9737 2.5249 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9237 -0.0337 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8936 1.5865 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3077 0.2658 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4952 1.6824 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9851 0.0294 2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 -2.2680 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2568 -3.5452 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -2.5141 3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8793 -2.8205 3.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4384 -5.1620 4.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 -4.0883 5.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 -5.6731 2.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 -6.0000 4.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 -3.4301 2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -4.9129 2.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 -3.2655 5.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 -4.5946 5.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 -3.3477 3.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0143 -1.9695 3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 -1.5106 5.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4623 -3.0295 6.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 -2.2930 6.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5505 -1.1953 7.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 -0.6297 5.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5864 0.0248 6.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 1.1235 6.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 0.4638 4.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 2.1842 5.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0101 2.8119 4.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 0.8841 4.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 2.5929 3.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8373 1.1651 1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0525 0.3751 2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0382 2.6226 3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 3.3834 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6898 1.7949 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 1.2805 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 3.0615 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8714 4.2949 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4491 4.3067 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4475 2.7712 2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2048 5.1186 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 5.1137 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3139 4.1233 0.1914 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 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 22 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 22 97 1 1 23 98 1 0 23 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 37122 1 0 38123 1 0 38124 1 0 42125 1 0 42126 1 0 43127 1 0 43128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 56154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END