HMDB0004827 RDKit 3D Proline betaine 23 23 0 0 0 0 0 0 0 0999 V2000 -1.4735 0.5232 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.1635 0.1513 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.9665 0.7333 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 -1.2998 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 -1.6346 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6172 -0.6865 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 0.3567 0.5328 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3273 1.6941 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8264 2.6134 -0.3634 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5265 1.9944 0.9629 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.1698 -0.0223 2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 1.6234 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5068 0.2500 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9056 0.1927 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 0.5733 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 1.7997 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5548 -1.6187 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -1.7266 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -2.6892 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 -1.4549 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 -0.2366 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.2714 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 0.1229 1.6306 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 2 0 8 10 1 0 7 2 1 0 1 11 1 0 1 12 1 0 1 13 1 0 3 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 6 22 1 0 7 23 1 1 M CHG 2 2 1 10 -1 M END