@MOLECULE 3-hydroxy-4-{[(1e)-3-oxo-1-propen-1-yl]amino}butanal 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6412 1.4593 0.2704 O.3 1 UNL111111111 -0.5530 2 C -1.5921 0.1248 -0.1730 C.3 1 UNL111111111 0.1485 3 C -0.3479 -0.5734 0.4256 C.3 1 UNL111111111 -0.1452 4 N 0.8445 0.1272 -0.0584 N.pl3 1 UNL111111111 -0.5043 5 C 2.0784 -0.4629 0.0697 C.2 1 UNL111111111 0.1546 6 C 3.2318 0.2314 -0.0928 C.2 1 UNL111111111 -0.5002 7 C 4.5326 -0.4209 -0.0598 C.2 1 UNL111111111 0.3702 8 O 5.5715 0.1943 -0.1628 O.2 1 UNL111111111 -0.4618 9 C -2.8684 -0.6207 0.2054 C.3 1 UNL111111111 -0.4725 10 C -4.0956 0.1130 -0.2862 C.2 1 UNL111111111 0.3634 11 O -5.1790 -0.4106 -0.2479 O.2 1 UNL111111111 -0.4319 12 H -1.7741 1.5224 1.2377 H 1 UNL111111111 0.3211 13 H -1.4894 0.2535 -1.2792 H 1 UNL111111111 0.1662 14 H -0.3953 -0.5637 1.5382 H 1 UNL111111111 0.1379 15 H -0.3196 -1.6403 0.1098 H 1 UNL111111111 0.1550 16 H 0.7632 1.1357 -0.1170 H 1 UNL111111111 0.3224 17 H 2.0757 -1.5464 0.2573 H 1 UNL111111111 0.1479 18 H 3.2520 1.3044 -0.2599 H 1 UNL111111111 0.1870 19 H 4.5630 -1.5132 0.0656 H 1 UNL111111111 0.0902 20 H -2.8644 -1.6519 -0.2071 H 1 UNL111111111 0.1894 21 H -2.9533 -0.7621 1.3024 H 1 UNL111111111 0.1811 22 H -3.9591 1.1329 -0.6681 H 1 UNL111111111 0.1341 @BOND 1 1 2 1 2 1 12 1 3 2 3 1 4 2 9 1 5 2 13 1 6 3 4 1 7 3 14 1 8 3 15 1 9 4 5 1 10 4 16 1 11 5 6 2 12 5 17 1 13 6 7 1 14 6 18 1 15 7 8 2 16 7 19 1 17 9 10 1 18 9 20 1 19 9 21 1 20 10 11 2 21 10 22 1