HMDB0065260 RDKit 3D TG(i-21:0/i-15:0/i-14:0) 161160 0 0 0 0 0 0 0 0999 V2000 -8.1863 2.3958 -2.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4950 2.3723 -3.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9262 3.5709 -4.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2265 1.0881 -4.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8719 0.5341 -4.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2575 0.0993 -3.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9874 -1.0211 -2.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4180 -1.5111 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3788 -0.7912 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7210 0.5335 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6824 0.9689 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0382 2.3210 1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8858 2.8107 2.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2956 4.2027 2.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0664 4.7894 4.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 4.0300 5.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 4.0643 4.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 3.3187 5.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6888 3.3827 4.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 2.6401 5.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 2.7541 4.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 3.7977 4.7095 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 1.7713 3.7239 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 1.9400 3.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0732 0.7129 2.1722 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0158 1.0108 1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 0.1170 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7091 0.2908 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5516 1.2534 -0.9875 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6729 -0.5337 -2.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8333 0.1984 -3.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4461 1.5428 -3.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 2.2982 -4.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 2.5387 -4.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 3.3140 -5.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 2.7041 -6.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 1.3465 -6.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 1.4189 -5.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 -0.0032 -5.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 -0.1092 -5.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7908 0.3343 -3.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1923 -1.5664 -5.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3002 -0.4607 2.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4971 -1.5560 3.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 -1.4974 2.5795 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 -2.7357 3.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -3.7127 4.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 -4.3437 3.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1586 -5.2926 3.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 -5.8917 2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1383 -6.6677 2.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0864 -6.0378 3.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -5.0756 4.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7256 -3.7048 4.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 -2.9000 3.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 -1.5673 3.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -0.6975 2.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2899 0.6355 2.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4633 -0.3430 2.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1936 2.8905 -2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9087 3.0796 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3080 1.4294 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6235 2.5333 -4.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9230 3.4118 -5.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5791 3.8399 -5.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0147 4.4442 -4.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5581 1.1696 -5.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9436 0.3181 -4.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1397 1.1730 -5.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9050 -0.4084 -5.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0080 0.8879 -2.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2467 -0.3518 -3.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0992 -0.8201 -2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9223 -1.9139 -3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3306 -1.8400 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8767 -2.5688 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8074 -1.4707 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4032 -0.7641 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7098 0.5034 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2905 1.3490 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1656 0.1956 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7633 1.0226 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7076 3.0104 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0562 2.2658 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2661 2.1071 3.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8899 2.8292 3.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0747 4.8382 2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4082 4.2510 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0281 4.8956 4.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 5.8090 4.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3372 2.9975 5.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9469 4.5570 5.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 5.1330 4.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 3.7323 3.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 3.8106 6.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 2.2780 5.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 3.1058 3.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 4.4611 4.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8467 3.0934 6.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 1.5981 5.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6012 1.9337 3.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 2.8648 2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0282 0.5718 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8836 2.0470 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0815 1.0148 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6815 -0.7373 -2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1853 -1.4926 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8469 -0.4678 -4.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 0.2320 -3.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4971 1.3800 -4.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4147 2.1588 -2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1743 3.2923 -4.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7432 1.7930 -5.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7549 1.5371 -4.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 2.9613 -3.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 3.4839 -4.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 4.3285 -5.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3681 3.3674 -6.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9963 2.7224 -7.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 0.5943 -5.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 0.9477 -7.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 1.7193 -4.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 2.0415 -6.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2406 -0.6988 -5.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4693 -0.3774 -6.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 0.4304 -5.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4838 -0.2883 -3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 0.2336 -3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 1.4201 -3.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 -1.9430 -6.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 -2.2168 -4.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 -1.7058 -4.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8240 -3.1853 3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5206 -2.2992 4.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 -4.5702 4.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2979 -3.3145 5.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -3.6711 2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9853 -4.9876 2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 -5.0542 4.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -6.2581 3.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 -6.5041 1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 -5.0984 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 -7.3198 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 -7.5159 3.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 -5.5968 2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 -6.8848 3.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7359 -5.5248 5.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3422 -5.0571 4.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 -3.5391 4.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 -3.1489 5.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1457 -3.4118 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3457 -2.6976 3.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 -1.0795 4.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5829 -1.7458 3.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 -1.1787 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 1.4285 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 0.7737 3.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 0.6694 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0931 -1.1768 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7467 0.6430 2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 -0.2784 3.6917 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 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 40 42 1 0 25 43 1 0 43 44 1 0 44 45 2 0 44 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 3 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 19 97 1 0 19 98 1 0 20 99 1 0 20100 1 0 24101 1 0 24102 1 0 25103 1 6 26104 1 0 26105 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 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 41127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 42132 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