@MOLECULE n-acetyl-l-alanyl-l-tyrosine 39 39 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6500 -1.2219 -1.6298 O.2 1 ALA1111111111 -0.5291 2 O 4.0149 -0.3329 0.6447 O.3 1 ALA1111111111 -0.5595 3 OXT 4.3842 1.5390 -0.5033 O.2 1 ALA1111111111 -0.4957 4 OH -4.0117 2.5100 -0.0452 O.3 1 ALA1111111111 -0.4708 5 O -2.2825 -1.7542 1.0144 O.2 0 UNK0 -0.5363 6 N 1.4924 -0.4607 0.3356 N.am 1 ALA1 -0.5874 7 N -0.9895 -3.0341 -0.3247 N.am 1 ALA1 -0.6010 8 CA 2.0778 0.7371 -0.2438 C.3 1 ALA1 0.0433 9 CB 1.5561 2.0025 0.4803 C.3 1 ALA1 -0.2986 10 CA 0.2237 -2.5699 0.3409 C.3 1 ALA1 0.0333 11 CG 0.0770 2.1374 0.3009 C.ar 1 ALA1 -0.0667 12 C 0.7898 -1.3619 -0.4350 C.2 1 ALA1 0.5545 13 C 3.5990 0.7291 -0.0910 C.2 1 ALA1 0.5946 14 CB 1.2986 -3.6604 0.3430 C.3 1 ALA1 -0.4660 15 CD1 -0.4401 2.8188 -0.7998 C.ar 1 ALA1 -0.0870 16 CD2 -0.7899 1.5662 1.2418 C.ar 1 ALA1 -0.0881 17 CE1 -1.8173 2.9675 -0.9591 C.ar 1 ALA1 -0.3036 18 CE2 -2.1651 1.6867 1.0985 C.ar 1 ALA1 -0.2217 19 CZ -2.6569 2.4040 0.0012 C.ar 1 ALA1 0.2813 20 C -2.2172 -2.5041 0.0624 C.2 0 UNK0 0.6165 21 C -3.4093 -2.9987 -0.7068 C.3 0 UNK0 -0.5242 22 HA 1.8220 0.7847 -1.3484 H 1 ALA1 0.2097 23 HB1 2.0915 2.8938 0.0873 H 1 ALA1 0.1718 24 HB2 1.8135 1.9734 1.5590 H 1 ALA1 0.1569 25 HA -0.0391 -2.2781 1.3966 H 1 ALA1 0.1818 26 H 1.6388 -0.6031 1.3226 H 1 ALA1 0.3203 27 HB1 0.9589 -4.5573 0.8771 H 1 ALA1 0.1641 28 HB2 2.2172 -3.3126 0.8357 H 1 ALA1 0.1621 29 HB3 1.5732 -3.9662 -0.6759 H 1 ALA1 0.1635 30 HD1 0.2336 3.2357 -1.5486 H 1 ALA1 0.1527 31 HD2 -0.3927 1.0081 2.0886 H 1 ALA1 0.1507 32 H -0.8664 -3.4627 -1.2302 H 1 ALA1 0.3179 33 HE1 -2.2215 3.5005 -1.8115 H 1 ALA1 0.1585 34 HE2 -2.8586 1.2220 1.7974 H 1 ALA1 0.1830 35 H 4.9967 -0.3876 0.7429 H 1 ALA1 0.3555 36 H -4.3360 -2.6733 -0.2038 H 0 UNK0 0.1898 37 H -3.4211 -2.5947 -1.7281 H 0 UNK0 0.1789 38 H -3.4494 -4.0933 -0.7816 H 0 UNK0 0.1726 39 HH -4.3172 3.0072 -0.8373 H 1 ALA1 0.3224 @BOND 1 1 12 2 2 2 13 1 3 2 35 1 4 3 13 2 5 4 19 1 6 4 39 1 7 5 20 2 8 6 8 1 9 6 12 am 10 6 26 1 11 7 10 1 12 7 20 am 13 7 32 1 14 8 9 1 15 8 13 1 16 8 22 1 17 9 11 1 18 9 23 1 19 9 24 1 20 10 12 1 21 10 14 1 22 10 25 1 23 11 15 ar 24 11 16 ar 25 14 27 1 26 14 28 1 27 14 29 1 28 15 17 ar 29 15 30 1 30 16 18 ar 31 16 31 1 32 17 19 ar 33 17 33 1 34 18 19 ar 35 18 34 1 36 20 21 1 37 21 36 1 38 21 37 1 39 21 38 1