@MOLECULE l-alpha-aspartyl-n-[(2s)-3-(1h-imidazol-5-yl)-2-(methylamino)propanoyl]-l-alaninamide 47 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6725 -1.6173 -1.5240 O.2 1 UNL1111111111 -0.3660 2 O -0.2657 -2.4982 -0.6729 O.2 1 UNL1111111111 -0.4346 3 O 2.2237 0.6590 1.0803 O.2 1 UNL1111111111 -0.5778 4 O 2.4756 -0.3027 -1.9486 O.3 1 UNL1111111111 -0.5892 5 O 3.1138 1.6774 -2.7447 O.2 1 UNL1111111111 -0.4927 6 N -4.9051 -0.0569 -1.0065 N.3 1 UNL1111111111 -0.5080 7 N 1.9283 -1.5637 0.7761 N.am 1 UNL1111111111 -0.5735 8 N -1.5741 -0.9132 0.3560 N.am 1 UNL1111111111 -0.6849 9 N -0.7120 2.1224 0.0073 N.ar 1 UNL1111111111 -0.3582 10 N 5.0736 -0.4973 1.1282 N.3 1 UNL1111111111 -0.6376 11 N -0.9415 2.6499 2.1785 N.ar 1 UNL1111111111 -0.3796 12 C -3.6772 0.2120 -0.2357 C.3 1 UNL1111111111 -0.0335 13 C -3.1024 1.5899 -0.6559 C.3 1 UNL1111111111 -0.2802 14 C 0.5911 -1.5333 1.3676 C.3 1 UNL1111111111 0.0099 15 C -2.6397 -0.8745 -0.5894 C.2 1 UNL1111111111 0.5538 16 C -2.0758 2.0324 0.3062 C.ar 1 UNL1111111111 -0.0398 17 C 4.0679 -0.5181 0.0581 C.3 1 UNL1111111111 0.0215 18 C -0.4387 -1.7227 0.2287 C.2 1 UNL1111111111 0.5482 19 C 2.6464 -0.3974 0.6496 C.2 1 UNL1111111111 0.5468 20 C 0.4125 -2.6835 2.3585 C.3 1 UNL1111111111 -0.4610 21 C 4.3057 0.6885 -0.8682 C.3 1 UNL1111111111 -0.3530 22 C -5.6247 -1.2438 -0.5054 C.3 1 UNL1111111111 -0.2764 23 C -2.1955 2.3759 1.6563 C.ar 1 UNL1111111111 -0.0962 24 C -0.0547 2.4919 1.1830 C.ar 1 UNL1111111111 0.1105 25 C 3.2839 0.7927 -1.9519 C.2 1 UNL1111111111 0.6535 26 H -3.8622 0.2010 0.8717 H 1 UNL1111111111 0.1397 27 H -3.9226 2.3415 -0.7089 H 1 UNL1111111111 0.1719 28 H -2.7204 1.5318 -1.6998 H 1 UNL1111111111 0.1803 29 H 0.4478 -0.5472 1.8968 H 1 UNL1111111111 0.1882 30 H 4.1833 -1.4685 -0.5270 H 1 UNL1111111111 0.1678 31 H -5.5165 0.7588 -1.0173 H 1 UNL1111111111 0.2603 32 H 2.1737 -2.4049 0.2693 H 1 UNL1111111111 0.3287 33 H -1.5655 -0.1966 1.0830 H 1 UNL1111111111 0.3259 34 H 1.1744 -2.6459 3.1481 H 1 UNL1111111111 0.1635 35 H -0.5689 -2.6364 2.8485 H 1 UNL1111111111 0.1644 36 H 0.4895 -3.6649 1.8707 H 1 UNL1111111111 0.1664 37 H 5.3273 0.6250 -1.3106 H 1 UNL1111111111 0.1982 38 H 4.3083 1.6373 -0.2787 H 1 UNL1111111111 0.2030 39 H -0.2856 1.8989 -0.8652 H 1 UNL1111111111 0.3213 40 H -4.9992 -2.1430 -0.6618 H 1 UNL1111111111 0.1663 41 H -6.5367 -1.3853 -1.1106 H 1 UNL1111111111 0.1502 42 H -5.9102 -1.1920 0.5553 H 1 UNL1111111111 0.1157 43 H -3.0749 2.4522 2.2648 H 1 UNL1111111111 0.1768 44 H 4.9689 0.3012 1.7381 H 1 UNL1111111111 0.2684 45 H 5.0753 -1.3419 1.6765 H 1 UNL1111111111 0.2604 46 H 1.0176 2.6129 1.2559 H 1 UNL1111111111 0.2109 47 H 1.7681 -0.3043 -2.6382 H 1 UNL1111111111 0.3695 @BOND 1 1 15 2 2 2 18 2 3 3 19 2 4 4 25 1 5 4 47 1 6 5 25 2 7 6 12 1 8 6 22 1 9 6 31 1 10 7 14 1 11 7 19 am 12 7 32 1 13 8 15 am 14 8 18 am 15 8 33 1 16 9 16 ar 17 9 24 ar 18 9 39 1 19 10 17 1 20 10 44 1 21 10 45 1 22 11 23 ar 23 11 24 ar 24 12 13 1 25 12 15 1 26 12 26 1 27 13 16 1 28 13 27 1 29 13 28 1 30 14 18 1 31 14 20 1 32 14 29 1 33 16 23 ar 34 17 19 1 35 17 21 1 36 17 30 1 37 20 34 1 38 20 35 1 39 20 36 1 40 21 25 1 41 21 37 1 42 21 38 1 43 22 40 1 44 22 41 1 45 22 42 1 46 23 43 1 47 24 46 1