@MOLECULE n-(2-aminobenzoyl)glycyl-4-nitro-l-phenylalanyl-l-proline 60 62 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CA -4.1264 -3.2999 0.3054 C.3 1 UNL1 0.0419 2 CA -1.7147 -0.3539 -0.2894 C.3 1 UNL1 0.0225 3 C -1.3194 2.7687 -1.4563 C.ar 1 UNL1 -0.1870 4 C -0.8404 4.0255 -1.1047 C.ar 1 UNL1 -0.0733 5 C -2.0754 3.8964 0.9931 C.ar 1 UNL1 -0.0672 6 C -2.5477 2.6409 0.6301 C.ar 1 UNL1 -0.1965 7 C 7.7940 -1.5434 0.5062 C.ar 1 UNL1 -0.3231 8 C 7.5203 -2.0146 1.7744 C.ar 1 UNL1 -0.0168 9 C 6.1983 -2.1317 2.2267 C.ar 1 UNL1 -0.2731 10 C 5.1536 -1.7618 1.3957 C.ar 1 UNL1 -0.0191 11 C -2.6396 0.6996 -0.9481 C.3 1 UNL1 -0.3299 12 C 2.0094 -0.0929 -1.1017 C.3 1 UNL1 -0.1404 13 H -0.4231 -0.8128 -1.8967 H 1 UNL1 0.3367 14 H 3.0353 -0.1725 0.7522 H 1 UNL1 0.3362 15 H 6.2635 -0.6103 -2.2812 H 1 UNL1 0.3337 16 H 7.9397 -0.7441 -1.9745 H 1 UNL1 0.2986 17 C -2.1660 2.0713 -0.5893 C.ar 1 UNL1 0.0891 18 C -1.2236 4.5797 0.1200 C.ar 1 UNL1 -0.1002 19 C 5.3953 -1.2719 0.1079 C.ar 1 UNL1 -0.3113 20 C 6.7298 -1.1741 -0.3568 C.ar 1 UNL1 0.3335 21 O -5.5680 -1.8467 -1.0709 O.2 1 UNL1 -0.4958 22 O -2.1870 -2.4220 -1.4278 O.2 1 UNL1 -0.5253 23 O 0.0209 6.4692 -0.2824 O.2 1 UNL1 -0.4005 24 O 0.7033 0.1897 0.9024 O.2 1 UNL1 -0.5380 25 O 4.3232 -1.0601 -2.0072 O.2 1 UNL1 -0.5983 26 CB -4.7258 -3.6156 1.6898 C.3 1 UNL1 -0.2771 27 CG -4.6700 -2.2889 2.4698 C.3 1 UNL1 -0.2792 28 CD -3.6290 -1.4054 1.7451 C.3 1 UNL1 -0.0545 29 OXT -5.9006 -4.0537 -1.0414 O.3 1 UNL1 -0.5615 30 C -5.2427 -2.9293 -0.6673 C.2 1 UNL1 0.6063 31 C -2.3973 -1.7201 -0.4589 C.2 1 ACE1 0.5439 32 C 0.7300 -0.1084 -0.2745 C.2 1 UNL1 0.5709 33 C 4.2837 -0.9195 -0.7909 C.2 1 UNL1 0.6264 34 HXT -6.6238 -3.8953 -1.6989 H 1 UNL1 0.3607 35 N 7.0143 -0.6824 -1.6098 N.pl3 1 UNL1 -0.6075 36 N -0.4254 -0.4001 -0.9711 N.am 1 UNL1 -0.5928 37 N 3.1373 -0.4014 -0.2260 N.am 1 UNL1 -0.5761 38 O -1.0825 6.3638 1.5614 O.2 1 UNL1 -0.4023 39 N -0.7266 5.8939 0.4924 N.pl3 1 UNL1 0.6262 40 N -3.2612 -2.1399 0.5228 N.am 1 UNL1 -0.5038 41 HA -3.5328 -4.1563 -0.1208 H 1 UNL1 0.1973 42 HB1 -5.7517 -4.0156 1.6185 H 1 UNL1 0.1625 43 HB2 -4.1284 -4.3973 2.1947 H 1 UNL1 0.1608 44 HG1 -5.6586 -1.7974 2.4825 H 1 UNL1 0.1506 45 HG2 -4.3925 -2.4546 3.5236 H 1 UNL1 0.1516 46 HD1 -4.0536 -0.4096 1.4964 H 1 UNL1 0.1382 47 HD2 -2.7224 -1.2515 2.3710 H 1 UNL1 0.1483 48 HA -1.5541 -0.1036 0.7974 H 1 UNL1 0.1917 49 H -2.6648 0.5481 -2.0494 H 1 UNL1 0.1796 50 H -3.6930 0.5390 -0.6298 H 1 UNL1 0.1751 51 H -1.0261 2.3235 -2.4067 H 1 UNL1 0.1684 52 H -0.1711 4.5768 -1.7729 H 1 UNL1 0.1844 53 H -2.3604 4.3467 1.9488 H 1 UNL1 0.1823 54 H -3.2113 2.1004 1.3017 H 1 UNL1 0.1599 55 H 1.9805 -0.8179 -1.9550 H 1 UNL1 0.1903 56 H 2.1343 0.9214 -1.5585 H 1 UNL1 0.1718 57 H 8.8185 -1.4567 0.1588 H 1 UNL1 0.1609 58 H 8.3382 -2.3080 2.4339 H 1 UNL1 0.1437 59 H 5.9998 -2.5160 3.2221 H 1 UNL1 0.1578 60 H 4.1258 -1.8708 1.7487 H 1 UNL1 0.1493 @BOND 1 51 3 1 2 15 35 1 3 49 11 1 4 25 33 2 5 16 35 1 6 55 12 1 7 13 36 1 8 52 4 1 9 34 29 1 10 35 20 1 11 56 12 1 12 3 4 ar 13 3 17 ar 14 22 31 2 15 4 18 ar 16 12 32 1 17 12 37 1 18 21 30 2 19 29 30 1 20 36 2 1 21 36 32 am 22 11 50 1 23 11 17 1 24 11 2 1 25 33 37 am 26 33 19 1 27 30 1 1 28 17 6 ar 29 31 2 1 30 31 40 am 31 20 19 ar 32 20 7 ar 33 2 48 1 34 23 39 2 35 32 24 2 36 37 14 1 37 41 1 1 38 19 10 ar 39 18 39 1 40 18 5 ar 41 57 7 1 42 1 40 1 43 1 26 1 44 39 38 2 45 7 8 ar 46 40 28 1 47 6 5 ar 48 6 54 1 49 5 53 1 50 10 60 1 51 10 9 ar 52 46 28 1 53 42 26 1 54 26 43 1 55 26 27 1 56 28 47 1 57 28 27 1 58 8 9 ar 59 8 58 1 60 9 59 1 61 27 44 1 62 27 45 1