HMDB0031754 RDKit 3D Nequinate 50 52 0 0 0 0 0 0 0 0999 V2000 -1.2831 4.8175 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0487 3.5464 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 2.3126 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 2.2202 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 0.9764 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4954 1.0840 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 -0.0019 0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 0.1468 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 1.3076 0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5166 -0.9657 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9762 -0.8355 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5187 0.2937 0.2246 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7983 -1.9484 0.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2177 -1.8402 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 -2.1837 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5574 -2.3140 0.4299 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 -1.2516 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 -1.3688 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4432 -0.2656 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 -0.4118 0.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 -1.6701 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8966 -1.5828 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5596 -1.5367 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9336 -1.4560 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5900 -1.4249 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9464 -1.4701 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5625 -1.5512 1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 5.6638 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3972 4.8583 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 4.9661 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 3.5634 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 3.4834 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 2.3394 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7987 1.4056 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0682 3.0690 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5593 2.0561 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 2.0593 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6163 -2.5707 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5961 -2.1395 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5526 -0.7923 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5168 -3.0580 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1039 -3.2570 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 -2.3832 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 -2.1559 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 -2.3605 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9689 -1.5658 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4788 -1.4180 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6875 -1.3609 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5113 -1.4426 2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0689 -1.5860 2.5647 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 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 10 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 19 5 1 0 27 22 1 0 17 7 2 0 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 0 2 32 1 0 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 6 37 1 0 14 38 1 0 14 39 1 0 14 40 1 0 15 41 1 0 16 42 1 0 18 43 1 0 21 44 1 0 21 45 1 0 23 46 1 0 24 47 1 0 25 48 1 0 26 49 1 0 27 50 1 0 M END