@MOLECULE 1-acetyl-l-prolyl-l-alanyl-l-prolyl-l-tyrosinamide 67 69 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.3944 -0.7528 0.7359 O.2 1 UNL1 -0.5783 2 O 4.4093 -0.9165 -0.7791 O.2 1 UNL1 -0.5277 3 O -2.5022 -2.3676 0.8959 O.2 1 UNL1 -0.5375 4 O -3.8396 1.4451 -0.8330 O.2 1 UNL1 -0.6562 5 O 5.4560 0.5312 1.9786 O.2 1 UNL1 -0.3773 6 O -1.8329 2.1789 -2.4789 O.3 1 UNL1 -0.5152 7 N 1.4551 -2.2477 -0.5488 N.am 1 UNL1 -0.5067 8 N -4.6580 0.1037 0.7539 N.am 1 UNL1 -0.4928 9 N -1.9294 -0.7463 -0.5744 N.am 1 UNL1 -0.5791 10 N 3.0617 0.1653 0.6957 N.am 1 UNL1 -0.6016 11 N 5.2143 2.7959 2.0342 N.am 1 UNL1 -0.4278 12 C 2.6522 -2.2192 0.3004 C.3 1 UNL1 0.0203 13 C 3.4456 -3.4871 -0.0577 C.3 1 UNL1 -0.2702 14 C 2.9580 -3.8907 -1.4593 C.3 1 UNL1 -0.2771 15 C 1.5599 -3.2524 -1.6194 C.3 1 UNL1 -0.0515 16 C -3.3401 -0.1340 1.3550 C.3 1 UNL1 0.0196 17 C -3.6310 -0.6569 2.7741 C.3 1 UNL1 -0.2701 18 C -5.0405 -1.2681 2.6888 C.3 1 UNL1 -0.2806 19 C -5.7360 -0.5547 1.5112 C.3 1 UNL1 -0.0566 20 C 0.3639 -1.4750 -0.2481 C.2 1 UNL1 0.5554 21 C -0.8703 -1.5542 -1.1730 C.3 1 UNL1 0.0538 22 C 3.4663 -0.9440 -0.0199 C.2 1 UNL1 0.5588 23 C -2.5673 -1.2062 0.5540 C.2 1 UNL1 0.5653 24 C -4.8235 0.8976 -0.3487 C.2 1 UNL1 0.6495 25 C -0.5305 -1.0308 -2.5703 C.3 1 UNL1 -0.4738 26 C 3.7328 1.4493 0.5257 C.3 1 UNL1 0.0526 27 C 2.7456 2.6172 0.7371 C.3 1 UNL1 -0.2948 28 C -6.1982 1.0609 -0.9218 C.3 1 UNL1 -0.5192 29 C 4.8659 1.5052 1.5649 C.2 1 UNL1 0.4553 30 C 1.5280 2.5231 -0.1265 C.ar 1 UNL1 -0.0731 31 C 1.6330 2.3775 -1.5130 C.ar 1 UNL1 -0.0943 32 C 0.2659 2.6046 0.4719 C.ar 1 UNL1 -0.0704 33 C 0.4932 2.2843 -2.3020 C.ar 1 UNL1 -0.2652 34 C -0.8894 2.5269 -0.2963 C.ar 1 UNL1 -0.3100 35 C -0.7581 2.3459 -1.6759 C.ar 1 UNL1 0.3023 36 H 2.3562 -2.2123 1.3827 H 1 UNL1 0.1724 37 H 4.5356 -3.3020 -0.0468 H 1 UNL1 0.1728 38 H 3.2538 -4.2880 0.6784 H 1 UNL1 0.1465 39 H 3.6490 -3.5047 -2.2285 H 1 UNL1 0.1576 40 H 2.9236 -4.9841 -1.5800 H 1 UNL1 0.1419 41 H 1.4531 -2.7679 -2.6134 H 1 UNL1 0.1412 42 H 0.7512 -4.0076 -1.5117 H 1 UNL1 0.1357 43 H -2.7414 0.8146 1.3771 H 1 UNL1 0.1742 44 H -3.5854 0.1609 3.5117 H 1 UNL1 0.1456 45 H -2.8820 -1.4099 3.0897 H 1 UNL1 0.1799 46 H -4.9682 -2.3560 2.4968 H 1 UNL1 0.1638 47 H -5.5963 -1.1467 3.6304 H 1 UNL1 0.1437 48 H -6.2842 -1.2715 0.8667 H 1 UNL1 0.1381 49 H -6.4639 0.2093 1.8741 H 1 UNL1 0.1328 50 H -1.2157 -2.6272 -1.2125 H 1 UNL1 0.1770 51 H -1.9982 0.2255 -0.8627 H 1 UNL1 0.3419 52 H 2.1353 0.1722 1.1246 H 1 UNL1 0.3524 53 H 0.4473 -0.5302 -2.6100 H 1 UNL1 0.1689 54 H -0.5435 -1.8319 -3.3145 H 1 UNL1 0.1548 55 H -1.2560 -0.2728 -2.9155 H 1 UNL1 0.1880 56 H 4.2046 1.5090 -0.4971 H 1 UNL1 0.1850 57 H 2.4633 2.6667 1.8100 H 1 UNL1 0.1591 58 H 3.2677 3.5838 0.5426 H 1 UNL1 0.1819 59 H -6.9064 1.4907 -0.2015 H 1 UNL1 0.1735 60 H -6.6078 0.1040 -1.2762 H 1 UNL1 0.1784 61 H -6.1664 1.7404 -1.7921 H 1 UNL1 0.1933 62 H 2.6145 2.3275 -1.9831 H 1 UNL1 0.1529 63 H 0.1834 2.7240 1.5517 H 1 UNL1 0.1494 64 H 5.9063 2.8234 2.7607 H 1 UNL1 0.2604 65 H 0.5522 2.1659 -3.3788 H 1 UNL1 0.1692 66 H -1.8734 2.5923 0.1590 H 1 UNL1 0.1696 67 H -2.6871 2.1557 -1.9778 H 1 UNL1 0.3720 @BOND 1 65 33 1 2 54 25 1 3 55 25 1 4 41 15 1 5 53 25 1 6 25 21 1 7 6 67 1 8 6 35 1 9 33 35 ar 10 33 31 ar 11 39 14 1 12 62 31 1 13 61 28 1 14 35 34 ar 15 15 42 1 16 15 14 1 17 15 7 1 18 40 14 1 19 31 30 ar 20 14 13 1 21 60 28 1 22 50 21 1 23 21 9 1 24 21 20 1 25 28 24 1 26 28 59 1 27 51 9 1 28 4 24 2 29 2 22 2 30 9 23 am 31 7 20 am 32 7 12 1 33 56 26 1 34 24 8 am 35 34 66 1 36 34 32 ar 37 20 1 2 38 30 32 ar 39 30 27 1 40 13 37 1 41 13 12 1 42 13 38 1 43 22 12 1 44 22 10 am 45 12 36 1 46 32 63 1 47 26 10 1 48 26 27 1 49 26 29 1 50 58 27 1 51 23 3 2 52 23 16 1 53 10 52 1 54 27 57 1 55 8 16 1 56 8 19 1 57 48 19 1 58 16 43 1 59 16 17 1 60 19 49 1 61 19 18 1 62 29 5 2 63 29 11 am 64 11 64 1 65 46 18 1 66 18 17 1 67 18 47 1 68 17 45 1 69 17 44 1