@MOLECULE (4s)-4-amino-5,6-heptadienoic acid 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0625 -1.4309 0.1743 O.3 1 UNL1111111111 -0.5633 2 O -3.0300 0.7354 -0.3443 O.2 1 UNL1111111111 -0.5101 3 N 1.8449 2.2745 0.2459 N.3 1 UNL1111111111 -0.6531 4 C -0.2840 0.9640 0.0049 C.3 1 UNL1111111111 -0.3234 5 C 1.2321 0.9323 0.3284 C.3 1 UNL1111111111 0.0914 6 C -0.9560 -0.3806 0.2718 C.3 1 UNL1111111111 -0.3393 7 C 1.9391 0.0220 -0.6435 C.2 1 UNL1111111111 -0.2528 8 C -2.4199 -0.2463 -0.0103 C.2 1 UNL1111111111 0.6451 9 C 2.6009 -1.0293 -0.2464 C.1 1 UNL1111111111 0.0545 10 C 3.2580 -2.0779 0.1499 C.2 1 UNL1111111111 -0.3707 11 H -0.7781 1.7533 0.6060 H 1 UNL1111111111 0.1587 12 H -0.4446 1.2617 -1.0498 H 1 UNL1111111111 0.1591 13 H 1.3792 0.5760 1.3832 H 1 UNL1111111111 0.1488 14 H -0.5086 -1.1857 -0.3558 H 1 UNL1111111111 0.1880 15 H -0.7941 -0.7199 1.3181 H 1 UNL1111111111 0.1823 16 H 1.8778 0.3118 -1.6929 H 1 UNL1111111111 0.1738 17 H 1.3865 2.9416 0.8459 H 1 UNL1111111111 0.2551 18 H 1.8698 2.6308 -0.6923 H 1 UNL1111111111 0.2529 19 H -4.0330 -1.3781 -0.0149 H 1 UNL1111111111 0.3561 20 H 4.3057 -2.0593 0.4217 H 1 UNL1111111111 0.1752 21 H 2.8167 -3.0605 0.2413 H 1 UNL1111111111 0.1718 @BOND 1 1 8 1 2 1 19 1 3 2 8 2 4 3 5 1 5 3 17 1 6 3 18 1 7 4 5 1 8 4 6 1 9 4 11 1 10 4 12 1 11 5 7 1 12 5 13 1 13 6 8 1 14 6 14 1 15 6 15 1 16 7 9 2 17 7 16 1 18 9 10 2 19 10 20 1 20 10 21 1