@MOLECULE (2S)-2-[[(2S)-2-aminohexyl]amino]hexanoic acid 42 41 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3998 1.6024 0.1480 N.3 1 UNL1111 -0.6634 2 C -1.7493 0.1700 0.2748 C.3 1 UNL1111 0.0394 3 C -0.6076 -0.6603 -0.3704 C.3 1 UNL1111 -0.1286 4 C -3.0862 -0.2065 -0.3977 C.3 1 UNL1111 -0.3401 5 C -4.2701 0.5017 0.2679 C.3 1 UNL1111 -0.2692 6 C -5.5974 0.0153 -0.3305 C.3 1 UNL1111 -0.2495 7 C -6.7804 0.7369 0.3141 C.3 1 UNL1111 -0.4406 8 N 0.6247 -0.4868 0.4345 N.3 1 UNL1111 -0.5416 9 CA 1.8454 -0.8199 -0.3243 C.3 1 UNL1111 -0.0091 10 C 2.0303 -2.3170 -0.0854 C.2 1 UNL1111 0.6391 11 O 1.3813 -3.2140 -0.5543 O.2 1 UNL1111 -0.5234 12 C 3.0547 -0.0121 0.1733 C.3 1 UNL1111 -0.2942 13 C 2.9896 1.4400 -0.3101 C.3 1 UNL1111 -0.2743 14 C 4.2182 2.2206 0.1767 C.3 1 UNL1111 -0.2470 15 C 4.1248 3.6909 -0.2302 C.3 1 UNL1111 -0.4424 16 OXT 3.0820 -2.5765 0.7313 O.3 1 UNL1111 -0.5596 17 H -1.4590 1.9248 -0.8040 H 1 UNL1111 0.2484 18 H -1.7967 -0.0720 1.3696 H 1 UNL1111 0.1559 19 H -0.8609 -1.7462 -0.3535 H 1 UNL1111 0.1608 20 H -0.4801 -0.3717 -1.4341 H 1 UNL1111 0.1197 21 H -3.0560 0.0325 -1.4759 H 1 UNL1111 0.1422 22 H -3.2282 -1.3039 -0.3401 H 1 UNL1111 0.1552 23 H -4.2618 0.3175 1.3591 H 1 UNL1111 0.1410 24 H -4.1863 1.5968 0.1437 H 1 UNL1111 0.1304 25 H -5.6042 0.1801 -1.4245 H 1 UNL1111 0.1345 26 H -5.6992 -1.0778 -0.1886 H 1 UNL1111 0.1380 27 H -7.7320 0.3921 -0.1062 H 1 UNL1111 0.1432 28 H -6.8173 0.5621 1.3953 H 1 UNL1111 0.1442 29 H -6.7261 1.8199 0.1569 H 1 UNL1111 0.1422 30 H 0.6657 0.4625 0.8178 H 1 UNL1111 0.2924 31 HA 1.7298 -0.6758 -1.4340 H 1 UNL1111 0.1479 32 H 3.1042 -0.0537 1.2813 H 1 UNL1111 0.1674 33 H 3.9929 -0.4891 -0.1733 H 1 UNL1111 0.1579 34 H 2.9309 1.4790 -1.4134 H 1 UNL1111 0.1365 35 H 2.0664 1.9300 0.0566 H 1 UNL1111 0.1457 36 H 4.3070 2.1391 1.2771 H 1 UNL1111 0.1364 37 H 5.1419 1.7713 -0.2350 H 1 UNL1111 0.1344 38 H 4.9981 4.2550 0.1147 H 1 UNL1111 0.1403 39 H 4.0694 3.8046 -1.3181 H 1 UNL1111 0.1418 40 H 3.2355 4.1691 0.1963 H 1 UNL1111 0.1452 41 HXT 3.1936 -3.5364 0.9365 H 1 UNL1111 0.3500 42 H -1.9866 2.1849 0.7227 H 1 UNL1111 0.2527 @BOND 1 1 2 1 2 1 17 1 3 1 42 1 4 2 3 1 5 2 4 1 6 2 18 1 7 3 19 1 8 3 20 1 9 3 8 1 10 4 5 1 11 4 21 1 12 4 22 1 13 5 6 1 14 5 23 1 15 5 24 1 16 6 7 1 17 6 25 1 18 6 26 1 19 7 27 1 20 7 28 1 21 7 29 1 22 8 9 1 23 8 30 1 24 9 10 1 25 9 12 1 26 9 31 1 27 10 11 2 28 10 16 1 29 12 13 1 30 12 32 1 31 12 33 1 32 13 14 1 33 13 34 1 34 13 35 1 35 14 15 1 36 14 36 1 37 14 37 1 38 15 38 1 39 15 39 1 40 15 40 1 41 16 41 1