@MOLECULE glycyl-d-phenylalanyl-l-alanyl-l-aspartic acid 53 53 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2341 -0.3250 1.7992 O.2 2 PHE2222222222 -0.5259 2 O 2.0587 -0.5449 -1.4762 O.2 3 ALA3333333333 -0.5010 3 O -1.5658 2.0676 -0.9943 O.2 1 GLY1111111111 -0.5320 4 O 5.7684 -2.0192 0.7399 O.3 4 ASP4444444444 -0.5576 5 OXT 6.9127 -0.4534 -0.3563 O.2 4 ASP4444444444 -0.4821 6 OD1 2.4275 2.2118 0.5158 O.3 4 ASP4444444444 -0.5516 7 OD2 3.6050 2.5542 -1.3568 O.2 4 ASP4444444444 -0.4759 8 N -0.1712 -1.5232 -0.1223 N.am 3 ALA3333333333 -0.5850 9 N -2.4215 1.1686 0.8910 N.am 2 PHE2222222222 -0.5846 10 N 3.4121 -1.0449 0.2761 N.am 4 ASP4444444444 -0.6021 11 N -2.6613 4.5522 -0.4120 N.3 1 GLY1111111111 -0.6204 12 CA -2.1885 -0.1770 0.3792 C.3 2 PHE2222222222 0.0331 13 CB -3.1362 -1.2059 1.0347 C.3 2 PHE2222222222 -0.3146 14 CA 1.1570 -2.0373 0.2043 C.3 3 ALA3333333333 0.0304 15 C -0.7611 -0.6212 0.7499 C.2 2 PHE2222222222 0.5423 16 CG -4.4623 -1.2113 0.3439 C.ar 2 PHE2222222222 0.0096 17 C 2.2219 -1.1217 -0.4255 C.2 3 ALA3333333333 0.5474 18 CA 4.4995 -0.2273 -0.2335 C.3 4 ASP4444444444 0.0457 19 CB 1.3417 -3.4365 -0.3873 C.3 3 ALA3333333333 -0.4631 20 CB 4.5304 1.1746 0.4116 C.3 4 ASP4444444444 -0.3829 21 CD1 -5.4650 -0.3281 0.7463 C.ar 2 PHE2222222222 -0.1580 22 CD2 -4.6926 -2.1003 -0.7073 C.ar 2 PHE2222222222 -0.1713 23 C -2.0432 2.2434 0.1090 C.2 1 GLY1111111111 0.5711 24 C 5.8527 -0.8774 0.0145 C.2 4 ASP4444444444 0.5995 25 CE1 -6.6983 -0.3405 0.0987 C.ar 2 PHE2222222222 -0.1371 26 CE2 -5.9278 -2.1093 -1.3494 C.ar 2 PHE2222222222 -0.1351 27 CA -2.2814 3.6327 0.6827 C.3 1 GLY1111111111 -0.1841 28 CZ -6.9340 -1.2317 -0.9448 C.ar 2 PHE2222222222 -0.1573 29 CG 3.5119 2.0400 -0.2769 C.2 4 ASP4444444444 0.6484 30 HA -2.3246 -0.1636 -0.7402 H 2 PHE2222222222 0.1931 31 HB1 -3.2481 -0.9974 2.1196 H 2 PHE2222222222 0.1651 32 HB2 -2.6771 -2.2193 0.9981 H 2 PHE2222222222 0.1689 33 HA 1.2646 -2.0680 1.3252 H 3 ALA3333333333 0.1790 34 H -0.4423 -1.5673 -1.0990 H 3 ALA3333333333 0.3279 35 H -2.6637 1.2605 1.8632 H 2 PHE2222222222 0.3187 36 HA 4.3739 -0.1067 -1.3618 H 4 ASP4444444444 0.2210 37 HB1 0.6013 -4.1371 0.0234 H 3 ALA3333333333 0.1638 38 HB2 2.3365 -3.8381 -0.1603 H 3 ALA3333333333 0.1599 39 HB3 1.2328 -3.4404 -1.4804 H 3 ALA3333333333 0.1668 40 H 3.5316 -1.4684 1.1845 H 4 ASP4444444444 0.3283 41 HB1 4.3364 1.1160 1.5027 H 4 ASP4444444444 0.1911 42 HB2 5.5363 1.6425 0.2920 H 4 ASP4444444444 0.2004 43 HD1 -5.2830 0.3746 1.5560 H 2 PHE2222222222 0.1512 44 HD2 -3.9114 -2.7866 -1.0282 H 2 PHE2222222222 0.1510 45 HE1 -7.4778 0.3513 0.4107 H 2 PHE2222222222 0.1493 46 HE2 -6.1090 -2.8010 -2.1691 H 2 PHE2222222222 0.1479 47 HA1 -3.1256 3.6376 1.4123 H 1 GLY1111111111 0.1654 48 HA2 -1.3720 3.9576 1.2361 H 1 GLY1111111111 0.1464 49 HZ -7.8979 -1.2402 -1.4487 H 2 PHE2222222222 0.1507 50 H1 -2.2432 5.4592 -0.2997 H 1 GLY1111111111 0.2491 51 H2 -2.3964 4.1797 -1.3163 H 1 GLY1111111111 0.2762 52 H 6.6442 -2.4636 0.8772 H 4 ASP4444444444 0.3622 53 HD1 1.6619 2.6480 0.0628 H 4 ASP4444444444 0.3609 @BOND 1 1 15 2 2 2 17 2 3 3 23 2 4 4 24 1 5 4 52 1 6 5 24 2 7 6 29 1 8 6 53 1 9 7 29 2 10 8 14 1 11 8 15 am 12 8 34 1 13 9 12 1 14 9 23 am 15 9 35 1 16 10 17 am 17 10 18 1 18 10 40 1 19 11 27 1 20 11 50 1 21 11 51 1 22 12 13 1 23 12 15 1 24 12 30 1 25 13 16 1 26 13 31 1 27 13 32 1 28 14 17 1 29 14 19 1 30 14 33 1 31 16 21 ar 32 16 22 ar 33 18 20 1 34 18 24 1 35 18 36 1 36 19 37 1 37 19 38 1 38 19 39 1 39 20 29 1 40 20 41 1 41 20 42 1 42 21 25 ar 43 21 43 1 44 22 26 ar 45 22 44 1 46 23 27 1 47 25 28 ar 48 25 45 1 49 26 28 ar 50 26 46 1 51 27 47 1 52 27 48 1 53 28 49 1