HMDB0250523 RDKit 3D Creatine ethyl ester 24 23 0 0 0 0 0 0 0 0999 V2000 4.4102 -0.5166 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 0.1783 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 -0.3296 0.2006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 0.2197 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 1.1294 -0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 -0.3193 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 0.2582 0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 1.6091 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 -0.5718 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0932 -1.1696 -1.5812 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9044 -0.7326 -0.1666 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 -1.1314 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1785 0.2416 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 -1.1436 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 0.0868 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2317 1.2558 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 -0.1677 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 -1.4135 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6916 1.9310 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 1.6258 1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 2.3226 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7154 -1.7845 -2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6502 -0.5087 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1191 -1.0693 0.7860 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 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 3 9 11 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 15 1 0 2 16 1 0 6 17 1 0 6 18 1 0 8 19 1 0 8 20 1 0 8 21 1 0 10 22 1 0 11 23 1 0 11 24 1 0 M END