@MOLECULE nalpha-{4-[4-(4-aminophenyl)-1,3-butadiyn-1-yl]benzoyl}-n-hydroxy-l-histidinamide 50 52 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6719 -2.2304 1.7816 O.2 1 UNL1111111111111 -0.4948 2 C 5.9925 -1.7475 0.7193 C.2 1 UNL1111111111111 0.4941 3 N 7.0589 -2.2573 -0.0261 N.am 1 UNL1111111111111 -0.3866 4 O 7.4216 -3.5732 0.2781 O.3 1 UNL1111111111111 -0.2869 5 C 5.4061 -0.4223 0.2016 C.3 1 UNL1111111111111 0.0219 6 N 3.9579 -0.5097 0.3299 N.am 1 UNL1111111111111 -0.6142 7 C 3.1656 -0.4469 -0.8102 C.2 1 UNL1111111111111 0.5859 8 O 3.6855 -0.3412 -1.9030 O.2 1 UNL1111111111111 -0.5125 9 C 1.6966 -0.4772 -0.6087 C.ar 1 UNL1111111111111 -0.1359 10 C 0.9227 -1.0055 -1.6444 C.ar 1 UNL1111111111111 -0.0749 11 C -0.4642 -1.0087 -1.5421 C.ar 1 UNL1111111111111 -0.1554 12 C -1.0792 -0.4723 -0.4025 C.ar 1 UNL1111111111111 0.0745 13 C -2.4796 -0.4342 -0.3060 C.1 1 UNL1111111111111 -0.1118 14 C -3.6934 -0.3746 -0.2229 C.1 1 UNL1111111111111 0.0159 15 C -5.0405 -0.2879 -0.1267 C.1 1 UNL1111111111111 -0.1120 16 C -6.2522 -0.1914 -0.0358 C.1 1 UNL1111111111111 0.0233 17 C -7.6422 -0.0717 0.0806 C.ar 1 UNL1111111111111 -0.1278 18 C -8.4837 -0.5100 -0.9546 C.ar 1 UNL1111111111111 -0.0144 19 C -9.8582 -0.3932 -0.8413 C.ar 1 UNL1111111111111 -0.3235 20 C -10.4153 0.1733 0.3266 C.ar 1 UNL1111111111111 0.3109 21 N -11.7828 0.2936 0.4488 N.pl3 1 UNL1111111111111 -0.6346 22 C -9.5734 0.6174 1.3705 C.ar 1 UNL1111111111111 -0.3234 23 C -8.2016 0.4921 1.2394 C.ar 1 UNL1111111111111 -0.0157 24 C -0.2966 0.0515 0.6381 C.ar 1 UNL1111111111111 -0.1523 25 C 1.0892 0.0507 0.5320 C.ar 1 UNL1111111111111 -0.1158 26 C 5.9758 0.7251 1.0708 C.3 1 UNL1111111111111 -0.2879 27 C 5.6666 2.0293 0.4562 C.ar 1 UNL1111111111111 0.0002 28 N 4.5136 2.7637 0.7533 N.ar 1 UNL1111111111111 -0.3591 29 C 4.5482 3.9184 -0.0324 C.ar 1 UNL1111111111111 0.0759 30 N 5.6608 3.9355 -0.7819 N.ar 1 UNL1111111111111 -0.3645 31 C 6.3644 2.7761 -0.4978 C.ar 1 UNL1111111111111 -0.0790 32 H 7.0872 -2.2048 -1.0355 H 1 UNL1111111111111 0.3156 33 H 7.5575 -3.5823 1.2784 H 1 UNL1111111111111 0.3108 34 H 5.6798 -0.2365 -0.8785 H 1 UNL1111111111111 0.1997 35 H 3.5919 -0.7632 1.2365 H 1 UNL1111111111111 0.3283 36 H 1.4135 -1.4009 -2.5387 H 1 UNL1111111111111 0.1760 37 H -1.0755 -1.4165 -2.3463 H 1 UNL1111111111111 0.1675 38 H -8.0441 -0.9457 -1.8540 H 1 UNL1111111111111 0.1564 39 H -10.5050 -0.7334 -1.6430 H 1 UNL1111111111111 0.1621 40 H -12.3931 -0.0136 -0.2727 H 1 UNL1111111111111 0.3051 41 H -12.1939 0.6935 1.2603 H 1 UNL1111111111111 0.3051 42 H -10.0010 1.0527 2.2672 H 1 UNL1111111111111 0.1618 43 H -7.5423 0.8324 2.0403 H 1 UNL1111111111111 0.1556 44 H -0.7819 0.4631 1.5222 H 1 UNL1111111111111 0.1637 45 H 1.6873 0.4731 1.3365 H 1 UNL1111111111111 0.1456 46 H 5.5903 0.6493 2.1104 H 1 UNL1111111111111 0.1700 47 H 7.0797 0.6031 1.1693 H 1 UNL1111111111111 0.1791 48 H 3.7905 2.4734 1.3685 H 1 UNL1111111111111 0.3110 49 H 3.7825 4.6736 -0.0173 H 1 UNL1111111111111 0.1874 50 H 7.2946 2.5619 -0.9846 H 1 UNL1111111111111 0.1798 @BOND 1 2 1 2 2 2 3 am 3 3 4 1 4 3 32 1 5 4 33 1 6 5 2 1 7 5 6 1 8 5 34 1 9 6 7 am 10 6 35 1 11 7 9 1 12 8 7 2 13 9 10 ar 14 10 11 ar 15 10 36 1 16 11 37 1 17 12 11 ar 18 12 13 1 19 13 14 3 20 14 15 1 21 15 16 3 22 16 17 1 23 17 23 ar 24 18 19 ar 25 18 17 ar 26 18 38 1 27 19 20 ar 28 19 39 1 29 20 21 1 30 20 22 ar 31 21 40 1 32 21 41 1 33 22 42 1 34 23 22 ar 35 23 43 1 36 24 12 ar 37 24 44 1 38 25 9 ar 39 25 24 ar 40 25 45 1 41 26 5 1 42 26 46 1 43 26 47 1 44 27 26 1 45 28 27 ar 46 28 48 1 47 29 28 ar 48 29 49 1 49 30 29 ar 50 30 31 ar 51 31 27 ar 52 31 50 1