HMDB0061880 RDKit 3D N-Acetyl-beta-alanine 18 17 0 0 0 0 0 0 0 0999 V2000 -3.2019 0.4958 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 -0.4895 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 -1.6911 0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 -0.1423 -0.2994 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 0.2133 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.1327 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 0.2454 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6284 0.4712 -2.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 0.3302 -0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 0.3209 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 1.5175 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1008 0.2103 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 -1.4316 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 1.3613 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 -0.1393 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5646 0.5372 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 -1.1651 0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4663 -0.5116 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 1 10 1 0 1 11 1 0 1 12 1 0 4 13 1 0 5 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 9 18 1 0 M END