HMDB0061588 RDKit 3D PS(DiMe(9,5)/DiMe(11,3)) 138139 0 0 0 0 0 0 0 0999 V2000 15.0505 2.4133 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6776 2.0427 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8854 3.2381 1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7000 4.2473 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9828 3.6288 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6359 3.1219 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3325 1.8624 -0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0755 1.6911 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4026 0.3721 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6446 -0.1640 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5632 0.7426 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7958 0.1271 -2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7216 1.0925 -2.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7387 1.3937 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 0.1307 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 0.3456 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4255 -0.9681 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 -1.0789 1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 -2.0688 -0.4622 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0128 -3.3374 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 -3.4267 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -4.9129 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 -5.0110 -0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6478 -6.6451 -0.8761 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.5831 -7.4387 -1.6275 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0939 -6.8640 -1.7371 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 -7.2300 0.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1464 -8.4751 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 -9.0050 2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 -8.0481 3.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -10.3319 2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6308 -10.4673 3.0676 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 -11.4231 1.5774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 -2.7353 0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.7680 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 -1.5851 -1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9703 -1.0328 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 0.1709 1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8323 1.1213 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9802 1.6572 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