@MOLECULE n-[2-hydroxy-5-(isobutylamino)-5-oxopentanoyl]histidylprolinamide 63 64 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8108 -1.4032 1.5114 O.2 1 UNL1111111111 -0.5413 2 O 6.1355 -1.0911 1.2430 O.2 1 UNL1111111111 -0.4975 3 O -1.9167 0.5922 1.7256 O.3 1 UNL1111111111 -0.5309 4 O -0.2096 0.1851 -1.1965 O.2 1 UNL1111111111 -0.4937 5 O -5.2262 -0.8295 -1.4741 O.2 1 UNL1111111111 -0.5262 6 N 3.8761 -1.0832 -0.4520 N.am 1 UNL1111111111 -0.4893 7 N 0.7952 0.2438 0.8376 N.am 1 UNL1111111111 -0.6072 8 N 6.6246 -3.2525 0.8901 N.am 1 UNL1111111111 -0.7087 9 N 3.1546 3.9426 -0.2147 N.ar 1 UNL1111111111 -0.3734 10 N -6.3535 -1.3800 0.4123 N.am 1 UNL1111111111 -0.6212 11 N 1.0695 4.7569 -0.3998 N.ar 1 UNL1111111111 -0.3671 12 C 4.7068 -2.2849 -0.3399 C.3 1 UNL1111111111 0.0210 13 C 5.2834 -2.4700 -1.7644 C.3 1 UNL1111111111 -0.2831 14 C 5.3489 -1.0497 -2.3513 C.3 1 UNL1111111111 -0.2751 15 C 4.2287 -0.2698 -1.6303 C.3 1 UNL1111111111 -0.0520 16 C 2.9785 -0.7221 0.5182 C.2 1 UNL1111111111 0.5444 17 C 2.1099 0.5292 0.2667 C.3 1 UNL1111111111 0.0208 18 C 5.8526 -2.1202 0.6771 C.2 1 UNL1111111111 0.5596 19 C 2.7705 1.7394 0.9672 C.3 1 UNL1111111111 -0.2876 20 C 2.2945 3.0018 0.3686 C.ar 1 UNL1111111111 -0.0072 21 C -0.2952 0.0419 0.0004 C.2 1 UNL1111111111 0.5298 22 C -1.5822 -0.3575 0.7332 C.3 1 UNL1111111111 0.0765 23 C -2.7896 -0.3688 -0.2044 C.3 1 UNL1111111111 -0.2523 24 C -4.0088 -0.7960 0.6131 C.3 1 UNL1111111111 -0.3620 25 C 1.0062 3.5282 0.2377 C.ar 1 UNL1111111111 -0.0584 26 C -8.4633 -0.2361 -0.2940 C.3 1 UNL1111111111 -0.0930 27 C -7.6246 -1.5391 -0.2933 C.3 1 UNL1111111111 -0.0795 28 C -5.2191 -0.9708 -0.2705 C.2 1 UNL1111111111 0.5878 29 C 2.3608 5.0006 -0.6672 C.ar 1 UNL1111111111 0.0721 30 C -8.7617 0.2399 1.1292 C.3 1 UNL1111111111 -0.4534 31 C -9.7696 -0.5033 -1.0485 C.3 1 UNL1111111111 -0.4564 32 H 4.0614 -3.1455 -0.0214 H 1 UNL1111111111 0.1706 33 H 6.2671 -2.9600 -1.7676 H 1 UNL1111111111 0.1524 34 H 4.6041 -3.1060 -2.3629 H 1 UNL1111111111 0.1558 35 H 5.2077 -1.0455 -3.4424 H 1 UNL1111111111 0.1501 36 H 6.3352 -0.5876 -2.1602 H 1 UNL1111111111 0.1526 37 H 3.3345 -0.1574 -2.2864 H 1 UNL1111111111 0.1492 38 H 4.5619 0.7435 -1.3271 H 1 UNL1111111111 0.1364 39 H 1.9936 0.7403 -0.8343 H 1 UNL1111111111 0.1943 40 H 3.8781 1.6454 0.9164 H 1 UNL1111111111 0.1684 41 H 2.5472 1.7191 2.0606 H 1 UNL1111111111 0.1837 42 H 0.8067 -0.0779 1.7982 H 1 UNL1111111111 0.3239 43 H 7.3833 -3.2166 1.5441 H 1 UNL1111111111 0.3154 44 H 6.3924 -4.1484 0.5256 H 1 UNL1111111111 0.3013 45 H -1.4367 -1.3491 1.2240 H 1 UNL1111111111 0.1327 46 H -2.9502 0.6336 -0.6549 H 1 UNL1111111111 0.1836 47 H -2.6208 -1.0384 -1.0723 H 1 UNL1111111111 0.1759 48 H -3.8031 -1.7409 1.1555 H 1 UNL1111111111 0.1619 49 H -4.2103 -0.0275 1.3928 H 1 UNL1111111111 0.1815 50 H 4.1438 3.8692 -0.2586 H 1 UNL1111111111 0.3109 51 H 0.0685 3.1110 0.5396 H 1 UNL1111111111 0.1865 52 H -7.8833 0.5551 -0.8306 H 1 UNL1111111111 0.1510 53 H -7.4195 -1.8476 -1.3476 H 1 UNL1111111111 0.1651 54 H -8.1911 -2.3659 0.1849 H 1 UNL1111111111 0.1322 55 H 2.7531 5.8735 -1.1631 H 1 UNL1111111111 0.1834 56 H -6.3949 -1.3749 1.4158 H 1 UNL1111111111 0.3031 57 H -1.1680 0.7829 2.3207 H 1 UNL1111111111 0.3136 58 H -9.2366 -0.5437 1.7277 H 1 UNL1111111111 0.1407 59 H -9.4420 1.1005 1.1202 H 1 UNL1111111111 0.1479 60 H -7.8508 0.5560 1.6481 H 1 UNL1111111111 0.1410 61 H -10.3768 -1.2657 -0.5485 H 1 UNL1111111111 0.1430 62 H -9.5786 -0.8459 -2.0724 H 1 UNL1111111111 0.1484 63 H -10.3774 0.4044 -1.1181 H 1 UNL1111111111 0.1480 @BOND 1 1 16 2 2 2 18 2 3 3 22 1 4 3 57 1 5 4 21 2 6 5 28 2 7 6 12 1 8 6 15 1 9 6 16 am 10 7 17 1 11 7 21 am 12 7 42 1 13 8 18 am 14 8 43 1 15 8 44 1 16 9 20 ar 17 9 29 ar 18 9 50 1 19 10 27 1 20 10 28 am 21 10 56 1 22 11 25 ar 23 11 29 ar 24 12 13 1 25 12 18 1 26 12 32 1 27 13 14 1 28 13 33 1 29 13 34 1 30 14 15 1 31 14 35 1 32 14 36 1 33 15 37 1 34 15 38 1 35 16 17 1 36 17 19 1 37 17 39 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 25 ar 42 21 22 1 43 22 23 1 44 22 45 1 45 23 24 1 46 23 46 1 47 23 47 1 48 24 28 1 49 24 48 1 50 24 49 1 51 25 51 1 52 26 27 1 53 26 30 1 54 26 31 1 55 26 52 1 56 27 53 1 57 27 54 1 58 29 55 1 59 30 58 1 60 30 59 1 61 30 60 1 62 31 61 1 63 31 62 1 64 31 63 1