@MOLECULE (2R)-2-[[(2R)-2-[[(2S)-2,4-bis(carboxyamino)butanoyl]amino]propanoyl]amino]propanoic acid 44 43 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8281 1.2639 -1.7543 O.2 1 UNK111111111 -0.5359 2 O 2.2375 -0.6378 1.4456 O.2 1 UNK111111111 -0.5310 3 O -4.3844 3.8631 -0.6331 O.3 0 UNK0 -0.5500 4 O 5.8621 -0.2147 -1.3623 O.3 2 ALA2 -0.5775 5 O -3.7302 3.1874 1.4306 O.2 0 UNK0 -0.5593 6 OXT 7.2059 -0.1748 0.4114 O.2 2 ALA2 -0.4787 7 O -4.3715 -4.1809 0.6831 O.3 1 UNK1 -0.5655 8 O -2.3392 -3.5135 -0.0624 O.2 1 UNK1 -0.5616 9 N 0.0638 0.1252 -0.0049 N.am 1 UNK1 -0.5802 10 N -3.0271 2.0807 -0.4700 N.am 1 UNK1 -0.5767 11 N 3.6466 0.1177 -0.1625 N.am 2 ALA2 -0.5956 12 N -4.1398 -2.0615 -0.0069 N.am 1 UNK1 -0.5787 13 C -2.1288 1.1998 0.2812 C.3 1 UNK1 0.0160 14 C -2.8751 -0.0673 0.7325 C.3 1 UNK1 -0.3321 15 C 1.2780 -0.2403 -0.7410 C.3 1 UNK1 0.0347 16 C -0.9235 0.8564 -0.6132 C.2 1 UNK1 0.5481 17 C -3.3718 -0.9005 -0.4619 C.3 1 UNK1 -0.0466 18 C 2.4156 -0.2861 0.2979 C.2 1 UNK1 0.5555 19 C 1.1528 -1.6192 -1.3887 C.3 1 UNK1 -0.4725 20 CA 4.8004 0.1590 0.7364 C.3 2 ALA2 0.0589 21 CB 4.9371 1.5397 1.3902 C.3 2 ALA2 -0.4691 22 C -3.6941 3.0562 0.2268 C.2 0 UNK0 0.7476 23 C 6.0922 -0.1052 -0.0285 C.2 2 ALA2 0.6033 24 C -3.4970 -3.2539 0.1816 C.2 1 UNK1 0.7493 25 H -1.7499 1.7370 1.2048 H 1 UNK1 0.1885 26 H -2.2259 -0.6857 1.3850 H 1 UNK1 0.1632 27 H -3.7311 0.2339 1.3727 H 1 UNK1 0.1761 28 H 1.4695 0.5455 -1.5279 H 1 UNK1 0.1787 29 H -4.0260 -0.2841 -1.1227 H 1 UNK1 0.1558 30 H -2.5083 -1.2408 -1.0862 H 1 UNK1 0.1689 31 H -0.0375 -0.3009 0.9121 H 1 UNK1 0.3389 32 H -2.9350 2.1130 -1.4814 H 1 UNK1 0.3506 33 H 0.8772 -2.3896 -0.6559 H 1 UNK1 0.1769 34 H 0.3706 -1.6214 -2.1614 H 1 UNK1 0.1727 35 H 2.0872 -1.9334 -1.8641 H 1 UNK1 0.1594 36 HA 4.6836 -0.6302 1.5400 H 2 ALA2 0.1984 37 H 3.7987 0.4053 -1.1189 H 2 ALA2 0.3324 38 H -5.0915 -1.9281 0.2966 H 1 UNK1 0.3295 39 HB1 4.9909 2.3493 0.6529 H 2 ALA2 0.1606 40 HB2 4.0696 1.7442 2.0347 H 2 ALA2 0.1750 41 HB3 5.8350 1.5978 2.0205 H 2 ALA2 0.1717 42 H -4.9331 4.5270 -0.1394 H 0 UNK0 0.3667 43 H 6.6759 -0.3728 -1.8990 H 2 ALA2 0.3651 44 H -3.9471 -5.0736 0.7621 H 1 UNK1 0.3687 @BOND 1 1 16 2 2 2 18 2 3 3 22 1 4 3 42 1 5 4 23 1 6 4 43 1 7 5 22 2 8 6 23 2 9 7 24 1 10 7 44 1 11 8 24 2 12 9 15 1 13 9 16 am 14 9 31 1 15 10 13 1 16 10 22 am 17 10 32 1 18 11 18 am 19 11 20 1 20 11 37 1 21 12 17 1 22 12 24 am 23 12 38 1 24 13 14 1 25 13 16 1 26 13 25 1 27 14 17 1 28 14 26 1 29 14 27 1 30 15 18 1 31 15 19 1 32 15 28 1 33 17 29 1 34 17 30 1 35 19 33 1 36 19 34 1 37 19 35 1 38 20 21 1 39 20 23 1 40 20 36 1 41 21 39 1 42 21 40 1 43 21 41 1