@MOLECULE (2S,4S)-N-ethyl-4-[[(2S)-2-(methylamino)-3-[1-[2-[(4-sulfanylbenzoyl)amino]ethyl]-2-aza-1-azonia-3-azanidacyclopenta-1,4-dien-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide 66 68 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.6660 1.9100 2.0195 O.2 1 UNL111111111 -0.5526 2 C -6.5901 1.5070 0.8753 C.2 1 UNL111111111 0.5525 3 N -5.5215 1.8040 0.0597 N.am 1 UNL111111111 -0.5799 4 C -4.5345 2.8125 0.4693 C.3 1 UNL111111111 -0.0575 5 C -4.7867 4.1580 -0.2159 C.3 1 UNL111111111 -0.4677 6 C -7.6469 0.5109 0.3524 C.3 1 UNL111111111 -0.0392 7 N -7.5181 0.3279 -1.1141 N.3 1 UNL111111111 -0.5603 8 C -6.9252 -1.0118 -1.3725 C.3 1 UNL111111111 -0.1524 9 C -7.3886 -0.8572 1.0179 C.3 1 UNL111111111 -0.3278 10 C -6.5061 -1.6175 0.0030 C.3 1 UNL111111111 0.0910 11 N -5.0952 -1.3418 0.2843 N.am 1 UNL111111111 -0.6088 12 C -4.1107 -2.2110 -0.1284 C.2 1 UNL111111111 0.5290 13 O -4.3684 -3.3053 -0.5868 O.2 1 UNL111111111 -0.5469 14 C -2.6657 -1.7114 0.0635 C.3 1 UNL111111111 -0.0294 15 N -1.6861 -2.7908 -0.1339 N.3 1 UNL111111111 -0.5129 16 C -1.5401 -3.6374 1.0690 C.3 1 UNL111111111 -0.2724 17 C -2.3916 -0.5974 -0.9789 C.3 1 UNL111111111 -0.2573 18 C -1.2062 0.1833 -0.5811 C.ar 1 UNL111111111 0.0033 19 N -1.2324 1.5671 -0.3730 N.ar 1 UNL111111111 -0.2304 20 N -0.0549 1.9842 -0.0402 N.ar 1 UNL111111111 -0.0679 21 C 0.1063 -0.2425 -0.3407 C.ar 1 UNL111111111 -0.0980 22 N 0.7927 0.9132 0.0011 N.ar 1 UNL111111111 -0.1746 23 C 2.2114 1.0548 0.2778 C.3 1 UNL111111111 -0.1139 24 C 3.0043 1.0523 -1.0614 C.3 1 UNL111111111 -0.0744 25 N 4.4385 1.0651 -0.7953 N.am 1 UNL111111111 -0.6032 26 C 5.0586 -0.1071 -0.3940 C.2 1 UNL111111111 0.5862 27 O 4.4083 -1.1206 -0.2390 O.2 1 UNL111111111 -0.5101 28 C 6.5247 -0.0342 -0.1689 C.ar 1 UNL111111111 -0.1541 29 C 7.3736 0.5932 -1.0787 C.ar 1 UNL111111111 -0.1001 30 C 8.7475 0.6073 -0.8487 C.ar 1 UNL111111111 -0.1944 31 C 9.2640 -0.0103 0.2903 C.ar 1 UNL111111111 -0.0281 32 S 10.9948 -0.0304 0.6496 S.3 1 UNL111111111 -0.1046 33 C 8.4158 -0.6500 1.1975 C.ar 1 UNL111111111 -0.1718 34 C 7.0443 -0.6662 0.9623 C.ar 1 UNL111111111 -0.0730 35 H -5.6052 1.6171 -0.9351 H 1 UNL111111111 0.3262 36 H -8.6475 0.9225 0.6266 H 1 UNL111111111 0.1567 37 H -4.5570 2.9295 1.5785 H 1 UNL111111111 0.1644 38 H -3.5184 2.4270 0.2036 H 1 UNL111111111 0.1646 39 H -4.7339 4.0737 -1.3065 H 1 UNL111111111 0.1461 40 H -5.7719 4.5617 0.0432 H 1 UNL111111111 0.1504 41 H -4.0343 4.8935 0.0928 H 1 UNL111111111 0.1541 42 H -8.4100 0.4413 -1.5863 H 1 UNL111111111 0.2648 43 H -6.9077 -0.7578 2.0091 H 1 UNL111111111 0.1835 44 H -8.3314 -1.3981 1.1992 H 1 UNL111111111 0.1553 45 H -7.6240 -1.6874 -1.8983 H 1 UNL111111111 0.1315 46 H -6.0480 -0.8724 -2.0384 H 1 UNL111111111 0.1596 47 H -6.6776 -2.7211 0.0294 H 1 UNL111111111 0.1669 48 H -4.8799 -0.3796 0.5286 H 1 UNL111111111 0.3322 49 H -2.5513 -1.2872 1.0964 H 1 UNL111111111 0.1708 50 H -1.9509 -3.3666 -0.9402 H 1 UNL111111111 0.2753 51 H -2.2329 -1.0487 -1.9848 H 1 UNL111111111 0.1728 52 H -3.2756 0.0689 -1.0885 H 1 UNL111111111 0.1682 53 H -1.1653 -3.0317 1.9094 H 1 UNL111111111 0.1438 54 H -2.4711 -4.1376 1.3795 H 1 UNL111111111 0.1326 55 H -0.7848 -4.4137 0.8580 H 1 UNL111111111 0.1494 56 H 0.5373 -1.2268 -0.3689 H 1 UNL111111111 0.2136 57 H 2.3979 1.9975 0.8428 H 1 UNL111111111 0.1724 58 H 2.5527 0.2061 0.9220 H 1 UNL111111111 0.1831 59 H 2.7382 0.1373 -1.6481 H 1 UNL111111111 0.1725 60 H 2.7246 1.9333 -1.6793 H 1 UNL111111111 0.1528 61 H 4.9233 1.9425 -0.8440 H 1 UNL111111111 0.3165 62 H 6.9719 1.0590 -1.9792 H 1 UNL111111111 0.1592 63 H 6.3716 -1.1821 1.6531 H 1 UNL111111111 0.1741 64 H 9.3954 1.1007 -1.5720 H 1 UNL111111111 0.1589 65 H 11.4753 0.6305 -0.4129 H 1 UNL111111111 0.1564 66 H 8.8089 -1.1458 2.0875 H 1 UNL111111111 0.1729 @BOND 1 1 2 2 2 2 3 am 3 2 6 1 4 3 4 1 5 3 35 1 6 4 5 1 7 4 37 1 8 4 38 1 9 5 39 1 10 5 40 1 11 5 41 1 12 6 7 1 13 6 9 1 14 6 36 1 15 7 8 1 16 7 42 1 17 8 10 1 18 8 45 1 19 8 46 1 20 9 10 1 21 9 43 1 22 9 44 1 23 10 11 1 24 10 47 1 25 11 12 am 26 11 48 1 27 12 13 2 28 12 14 1 29 14 15 1 30 14 17 1 31 14 49 1 32 15 16 1 33 15 50 1 34 16 53 1 35 16 54 1 36 16 55 1 37 17 18 1 38 17 51 1 39 17 52 1 40 18 19 ar 41 18 21 ar 42 19 20 ar 43 20 22 ar 44 21 22 ar 45 21 56 1 46 22 23 1 47 23 24 1 48 23 57 1 49 23 58 1 50 24 25 1 51 24 59 1 52 24 60 1 53 25 26 am 54 25 61 1 55 26 27 2 56 26 28 1 57 28 29 ar 58 28 34 ar 59 29 30 ar 60 29 62 1 61 30 31 ar 62 30 64 1 63 31 32 1 64 31 33 ar 65 32 65 1 66 33 34 ar 67 33 66 1 68 34 63 1