@MOLECULE (2S)-2-amino-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanoic acid 33 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5647 2.1532 -0.1860 C.3 1 UNL111111111 -0.2047 2 N 2.0916 -2.7602 0.4778 N.pl3 1 UNL111111111 -0.6870 3 O 3.0320 1.2267 0.1938 O.2 1 UNL111111111 -0.5783 4 O -5.5701 0.0546 0.9097 O.2 1 UNL111111111 -0.4997 5 C -1.0870 0.0052 -0.2386 C.3 1 UNL111111111 -0.2908 6 C -0.1181 -1.1476 0.0666 C.3 1 UNL111111111 -0.0590 7 C -2.5156 -0.3962 0.1281 C.3 1 UNL111111111 -0.3189 8 N 5.2253 0.7275 -0.1744 N.am 1 UNL111111111 -0.5931 9 N 1.2476 -0.7085 -0.2860 N.pl3 1 UNL111111111 -0.5341 10 N 3.6149 -0.9883 -0.0666 N.am 1 UNL111111111 -0.6926 11 N -3.4126 1.9226 0.6831 N.3 1 UNL111111111 -0.6355 12 C 2.2908 -1.5414 0.0980 C.2 1 UNL111111111 0.5920 13 C 3.8944 0.3884 -0.0178 C.2 1 UNL111111111 0.7372 14 C -4.9057 0.1935 -0.0811 C.2 1 UNL111111111 0.6204 15 CA -3.4971 0.7496 -0.2031 C.3 1 UNL111111111 -0.0095 16 H 6.6319 2.2841 0.0546 H 1 UNL111111111 0.1432 17 H 5.3507 2.6149 -1.1668 H 1 UNL111111111 0.1436 18 H 4.9671 2.6971 0.5742 H 1 UNL111111111 0.1730 19 H 2.8388 -3.3962 0.6636 H 1 UNL111111111 0.2871 20 H -0.7795 0.9154 0.3125 H 1 UNL111111111 0.1430 21 H -1.0250 0.2671 -1.3152 H 1 UNL111111111 0.1582 22 H -0.1840 -1.4662 1.1314 H 1 UNL111111111 0.1460 23 H -0.3558 -2.0511 -0.5444 H 1 UNL111111111 0.1630 24 H -2.8036 -1.3097 -0.4321 H 1 UNL111111111 0.1618 25 H -2.5856 -0.6681 1.1993 H 1 UNL111111111 0.1574 26 H 5.9255 0.0784 -0.4782 H 1 UNL111111111 0.3123 27 H 1.4221 0.2974 -0.2193 H 1 UNL111111111 0.3363 28 H 4.3688 -1.6549 -0.1711 H 1 UNL111111111 0.3178 29 H1 -3.8251 1.7489 1.5896 H 1 UNL111111111 0.2671 30 H2 -2.4590 2.2280 0.8014 H 1 UNL111111111 0.2619 31 OXT -5.3538 -0.2002 -1.2985 O.3 1 UNL111111111 -0.5594 32 HA -3.3216 1.1146 -1.2554 H 1 UNL111111111 0.1848 33 HXT -6.2703 -0.5707 -1.2880 H 1 UNL111111111 0.3564 @BOND 1 1 8 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 12 2 6 2 19 1 7 3 13 2 8 4 14 2 9 5 6 1 10 5 7 1 11 5 20 1 12 5 21 1 13 6 9 1 14 6 22 1 15 6 23 1 16 7 15 1 17 7 24 1 18 7 25 1 19 8 13 am 20 8 26 1 21 9 12 1 22 9 27 1 23 10 12 1 24 10 13 am 25 10 28 1 26 11 15 1 27 11 29 1 28 11 30 1 29 14 15 1 30 14 31 1 31 15 32 1 32 31 33 1