@MOLECULE n-(2,6,7-triamino-7-oxoheptanoyl)alanylalanine 48 47 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1037 -2.3817 1.4059 O.2 1 UNL1111111111 -0.5445 2 O 1.1341 0.4409 -1.0999 O.2 1 UNL1111111111 -0.5454 3 O -4.7914 1.8061 -1.4837 O.2 1 UNL1111111111 -0.5359 4 O 5.5443 0.4457 0.2155 O.3 1 UNL1111111111 -0.5688 5 OXT 5.4591 2.6639 0.3967 O.2 1 UNL1111111111 -0.4849 6 N 0.2787 -2.1849 -0.8440 N.am 1 UNL1111111111 -0.5866 7 N -2.0112 -4.1902 0.5726 N.3 1 UNL1111111111 -0.6403 8 N -4.6425 2.7563 1.3011 N.3 1 UNL1111111111 -0.6323 9 N 3.0445 -0.0011 0.0480 N.am 1 UNL1111111111 -0.5971 10 N -2.7217 2.6751 -1.6343 N.am 1 UNL1111111111 -0.6853 11 C -2.7853 -1.8074 0.9263 C.3 1 UNL1111111111 -0.3181 12 C -2.6581 -0.3805 0.3781 C.3 1 UNL1111111111 -0.2753 13 CA -1.9109 -2.7898 0.1240 C.3 1 UNL1111111111 -0.0171 14 C -3.7271 0.5132 1.0121 C.3 1 UNL1111111111 -0.2775 15 C -3.5903 1.9938 0.6051 C.3 1 UNL1111111111 -0.0112 16 C -0.4347 -2.4117 0.3188 C.2 1 ACE1111111111 0.5794 17 CA 1.7038 -1.8945 -0.7684 C.3 1 UNL1111111111 0.0359 18 C -3.7614 2.1142 -0.9197 C.2 1 UNL1111111111 0.5264 19 C 1.8988 -0.3693 -0.6206 C.2 1 UNL1111111111 0.5585 20 CB 2.4069 -2.3387 -2.0500 C.3 1 UNL1111111111 -0.4674 21 CA 3.3670 1.4082 0.2560 C.3 1 UNL1111111111 0.0536 22 CB 2.8058 1.9073 1.5913 C.3 1 UNL1111111111 -0.4680 23 C 4.8736 1.6223 0.2869 C.2 1 UNL1111111111 0.6032 24 H -3.8436 -2.1317 0.8863 H 1 UNL1111111111 0.1502 25 H -2.4914 -1.8310 1.9949 H 1 UNL1111111111 0.1620 26 H -1.6420 0.0129 0.5807 H 1 UNL1111111111 0.1503 27 H -2.7765 -0.3820 -0.7233 H 1 UNL1111111111 0.1456 28 HA -2.2018 -2.7567 -0.9610 H 1 UNL1111111111 0.1578 29 H -4.7381 0.1483 0.7335 H 1 UNL1111111111 0.1577 30 H -3.6736 0.4530 2.1195 H 1 UNL1111111111 0.1639 31 H -2.5972 2.3872 0.9449 H 1 UNL1111111111 0.1564 32 HA 2.1270 -2.4363 0.1263 H 1 UNL1111111111 0.1812 33 H -0.1745 -2.0350 -1.7332 H 1 UNL1111111111 0.3220 34 H1 -2.9598 -4.5251 0.5560 H 1 UNL1111111111 0.2574 35 H2 -1.6251 -4.3187 1.4991 H 1 UNL1111111111 0.2677 36 HB1 2.2973 -3.4232 -2.2102 H 1 UNL1111111111 0.1695 37 HB2 3.4810 -2.1211 -2.0193 H 1 UNL1111111111 0.1627 38 HB3 1.9978 -1.8396 -2.9404 H 1 UNL1111111111 0.1634 39 H -4.6258 3.7379 1.0795 H 1 UNL1111111111 0.2551 40 H -5.5647 2.3935 1.0993 H 1 UNL1111111111 0.2647 41 HA 2.9412 2.0156 -0.5968 H 1 UNL1111111111 0.1942 42 H 3.6497 -0.6766 0.4937 H 1 UNL1111111111 0.3307 43 HB1 3.0817 2.9528 1.7817 H 1 UNL1111111111 0.1700 44 HB2 1.7074 1.8477 1.5916 H 1 UNL1111111111 0.1753 45 HB3 3.1619 1.2986 2.4322 H 1 UNL1111111111 0.1622 46 H -1.8151 2.8211 -1.2458 H 1 UNL1111111111 0.3075 47 H -2.7992 2.7650 -2.6285 H 1 UNL1111111111 0.3092 48 H 6.5262 0.5463 0.2678 H 1 UNL1111111111 0.3619 @BOND 1 1 16 2 2 2 19 2 3 3 18 2 4 4 23 1 5 4 48 1 6 5 23 2 7 6 16 am 8 6 17 1 9 6 33 1 10 7 13 1 11 7 34 1 12 7 35 1 13 8 15 1 14 8 39 1 15 8 40 1 16 9 19 am 17 9 21 1 18 9 42 1 19 10 18 am 20 10 46 1 21 10 47 1 22 11 12 1 23 11 13 1 24 11 24 1 25 11 25 1 26 12 14 1 27 12 26 1 28 12 27 1 29 13 16 1 30 13 28 1 31 14 15 1 32 14 29 1 33 14 30 1 34 15 18 1 35 15 31 1 36 17 19 1 37 17 20 1 38 17 32 1 39 20 36 1 40 20 37 1 41 20 38 1 42 21 22 1 43 21 23 1 44 21 41 1 45 22 43 1 46 22 44 1 47 22 45 1