@MOLECULE n-[(1s,2r)-1-(l-asparaginylamino)-1-carboxy-2-propanyl]-l-histidine 48 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4461 -3.2233 -1.1625 O.3 2 UNK2222222222 -0.5452 2 O 2.3004 1.9518 0.9868 O.3 1 ASN1111111111 -0.5921 3 O -1.4827 -3.3768 0.8110 O.2 2 UNK2222222222 -0.5044 4 O -2.5232 1.1665 -0.6917 O.2 1 ASN1111111111 -0.5120 5 OXT 2.5035 1.9572 -1.2345 O.2 1 ASN1111111111 -0.4509 6 OD1 -5.5852 -0.4086 -0.8423 O.2 1 ASN1111111111 -0.5406 7 N 1.2565 -0.7702 -0.4242 N.3 1 ASN1111111111 -0.5605 8 N -2.3443 -0.7476 0.5044 N.am 2 UNK2222222222 -0.6129 9 ND1 5.5617 -0.2168 0.7763 N.ar 1 ASN1111111111 -0.3711 10 N -3.6955 1.5614 2.2588 N.3 1 ASN1111111111 -0.6363 11 NE2 6.9460 1.0598 -0.4498 N.ar 1 ASN1111111111 -0.3661 12 ND2 -6.7506 1.3593 -1.5889 N.am 1 ASN1111111111 -0.6897 13 C 0.1240 -0.5316 0.4907 C.3 2 UNK2222222222 0.0638 14 C -1.1346 -1.1755 -0.1924 C.3 2 UNK2222222222 0.0006 15 CA 2.5280 -0.1750 0.0174 C.3 1 ASN1111111111 0.0051 16 CB 3.6896 -0.7025 -0.8573 C.3 1 ASN1111111111 -0.2871 17 C 0.3303 -1.0549 1.9162 C.3 2 UNK2222222222 -0.5051 18 C -1.0709 -2.6912 -0.0878 C.2 2 UNK2222222222 0.6081 19 CG 4.9752 -0.0782 -0.4894 C.ar 1 ASN1111111111 -0.0259 20 C -2.9645 0.4410 0.1707 C.2 1 ASN1111111111 0.5377 21 CA -4.1585 0.8210 1.0755 C.3 1 ASN1111111111 0.0117 22 C 2.4322 1.3303 -0.2195 C.2 1 ASN1111111111 0.6280 23 CB -5.1348 1.6796 0.2529 C.3 1 ASN1111111111 -0.3782 24 CD2 5.8581 0.7104 -1.2321 C.ar 1 ASN1111111111 -0.0567 25 CE1 6.7572 0.5062 0.7576 C.ar 1 ASN1111111111 0.0808 26 CG -5.8166 0.7815 -0.7537 C.2 1 ASN1111111111 0.6034 27 H -0.0552 0.5806 0.5269 H 2 UNK2222222222 0.1737 28 H -1.1602 -0.8422 -1.2768 H 2 UNK2222222222 0.2229 29 HA 2.7430 -0.3661 1.1042 H 1 ASN1111111111 0.1457 30 H 1.3487 -1.7585 -0.6556 H 1 ASN1111111111 0.2813 31 HB1 3.7548 -1.8087 -0.7868 H 1 ASN1111111111 0.1616 32 HB2 3.4578 -0.4927 -1.9342 H 1 ASN1111111111 0.2026 33 H -0.5694 -0.9012 2.5237 H 2 UNK2222222222 0.1610 34 H 1.1474 -0.5235 2.4207 H 2 UNK2222222222 0.1600 35 H 0.5586 -2.1253 1.9504 H 2 UNK2222222222 0.1574 36 H -2.7542 -1.4138 1.1465 H 2 UNK2222222222 0.3325 37 HA -4.6988 -0.1002 1.4307 H 1 ASN1111111111 0.1796 38 HB1 -4.5922 2.5086 -0.2523 H 1 ASN1111111111 0.1905 39 HB2 -5.8753 2.1631 0.9248 H 1 ASN1111111111 0.1863 40 HD1 5.1737 -0.7172 1.5400 H 1 ASN1111111111 0.3100 41 HD2 5.7866 1.0434 -2.2500 H 1 ASN1111111111 0.1871 42 H1 -3.0773 1.0080 2.8345 H 1 ASN1111111111 0.2594 43 H2 -3.2381 2.4275 2.0194 H 1 ASN1111111111 0.2610 44 H -0.3888 -4.2123 -1.1486 H 2 UNK2222222222 0.3590 45 HE1 7.4198 0.6011 1.5993 H 1 ASN1111111111 0.1867 46 H 2.2885 2.9379 0.9285 H 1 ASN1111111111 0.3591 47 HD21 -6.9624 2.3302 -1.5878 H 1 ASN1111111111 0.3035 48 HD22 -7.2105 0.7925 -2.2759 H 1 ASN1111111111 0.3147 @BOND 1 1 18 1 2 1 44 1 3 2 22 1 4 2 46 1 5 3 18 2 6 4 20 2 7 5 22 2 8 6 26 2 9 7 13 1 10 7 15 1 11 7 30 1 12 8 14 1 13 8 20 am 14 8 36 1 15 9 19 ar 16 9 25 ar 17 9 40 1 18 10 21 1 19 10 42 1 20 10 43 1 21 11 24 ar 22 11 25 ar 23 12 26 am 24 12 47 1 25 12 48 1 26 13 14 1 27 13 17 1 28 13 27 1 29 14 18 1 30 14 28 1 31 15 16 1 32 15 22 1 33 15 29 1 34 16 19 1 35 16 31 1 36 16 32 1 37 17 33 1 38 17 34 1 39 17 35 1 40 19 24 ar 41 20 21 1 42 21 23 1 43 21 37 1 44 23 26 1 45 23 38 1 46 23 39 1 47 24 41 1 48 25 45 1