HMDB0001142 RDKit 3D FMNH2 54 56 0 0 0 0 0 0 0 0999 V2000 -4.5345 3.1947 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 2.0013 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 0.7587 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1781 -0.3075 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 -0.1826 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 1.0978 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 2.1624 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8995 3.5085 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 -1.2675 -0.5206 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 -1.1339 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3971 -0.8705 0.1056 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3678 -1.8795 1.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 0.4172 0.7827 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6891 1.5176 -0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7449 0.4842 1.7112 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6560 1.7187 2.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 0.5234 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 1.5562 -0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 1.5705 -0.9627 P 0 0 0 0 0 5 0 0 0 0 0 0 6.5393 1.2607 -0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3168 0.4509 -2.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5527 3.1057 -1.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 -2.5707 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -3.6625 -0.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 -4.8932 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4748 -5.8944 0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -5.0549 0.5891 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -3.9560 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3839 -4.0853 1.1338 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7744 -2.7105 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 -1.6119 0.4839 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6080 2.8621 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4931 3.8126 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3217 3.8037 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0408 0.5931 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 1.2098 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 3.7937 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 3.5317 -0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2325 4.2904 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 -0.3241 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 -2.0092 -1.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 -1.0764 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 -1.7333 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 0.6452 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8551 1.2215 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 -0.2952 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 2.0414 2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 -0.4113 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8561 0.7397 1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0282 -0.2481 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3217 3.6058 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2157 -3.6110 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8303 -5.9975 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6252 -1.6925 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 19 22 1 0 9 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 2 0 28 30 1 0 30 31 1 0 7 2 1 0 30 23 2 0 31 4 1 0 1 32 1 0 1 33 1 0 1 34 1 0 3 35 1 0 6 36 1 0 8 37 1 0 8 38 1 0 8 39 1 0 10 40 1 0 10 41 1 0 11 42 1 6 12 43 1 0 13 44 1 1 14 45 1 0 15 46 1 1 16 47 1 0 17 48 1 0 17 49 1 0 21 50 1 0 22 51 1 0 24 52 1 0 27 53 1 0 31 54 1 0 M END