@MOLECULE n-{(2r)-2-cyclohexyl-2-[(diaminomethylene)amino]acetyl}glycyl-n-(3-sulfanylpropyl)-l-alaninamide 59 59 0 0 0 SMALL GASTEIGER @ATOM 1 S 10.0578 -0.7094 0.1371 S.3 1 UNL1111111111 -0.1915 2 C 8.4860 -0.6756 1.0973 C.3 1 UNL1111111111 -0.3067 3 C 7.3169 -0.6123 0.1222 C.3 1 UNL1111111111 -0.2971 4 C 5.9902 -0.6733 0.9069 C.3 1 UNL1111111111 -0.0668 5 N 4.8559 -0.5526 -0.0162 N.am 1 UNL1111111111 -0.5918 6 C 3.9303 0.4473 0.1517 C.2 1 UNL1111111111 0.5508 7 O 3.9661 1.2092 1.0980 O.2 1 UNL1111111111 -0.5385 8 C 2.8402 0.5535 -0.9307 C.3 1 UNL1111111111 0.0347 9 C 3.3655 1.4713 -2.0393 C.3 1 UNL1111111111 -0.4709 10 N 1.6510 1.1145 -0.2832 N.am 1 UNL1111111111 -0.5967 11 C 0.4164 0.9357 -0.8577 C.2 1 UNL1111111111 0.5658 12 O 0.2758 0.3012 -1.8856 O.2 1 UNL1111111111 -0.5455 13 C -0.7522 1.5862 -0.1233 C.3 1 UNL1111111111 -0.1545 14 N -2.0034 1.1438 -0.7360 N.am 1 UNL1111111111 -0.5623 15 C -3.1033 0.9413 0.0612 C.2 1 UNL1111111111 0.5805 16 O -3.0491 1.1927 1.2516 O.2 1 UNL1111111111 -0.5769 17 C -4.3571 0.3880 -0.6337 C.3 1 UNL1111111111 -0.0366 18 N -5.4005 1.4315 -0.6114 N.pl3 1 UNL1111111111 -0.5442 19 C -6.0578 1.6765 0.6493 C.cat 1 UNL1111111111 0.5388 20 N -5.3868 2.5724 1.4941 N.pl3 1 UNL1111111111 -0.6378 21 N -7.2536 1.2122 0.8166 N.pl3 1 UNL1111111111 -0.6948 22 C -4.7274 -0.9581 0.0437 C.3 1 UNL1111111111 -0.1310 23 C -5.9905 -1.5484 -0.6026 C.3 1 UNL1111111111 -0.2854 24 C -6.3412 -2.8948 0.0432 C.3 1 UNL1111111111 -0.2547 25 C -5.1727 -3.8791 -0.0837 C.3 1 UNL1111111111 -0.2646 26 C -3.9108 -3.2882 0.5570 C.3 1 UNL1111111111 -0.2539 27 C -3.5547 -1.9447 -0.0929 C.3 1 UNL1111111111 -0.2828 28 H 10.9315 -0.7057 1.1514 H 1 UNL1111111111 0.1590 29 H 8.4800 0.2005 1.7723 H 1 UNL1111111111 0.1596 30 H 8.4227 -1.5764 1.7344 H 1 UNL1111111111 0.1552 31 H 7.3581 -1.4427 -0.6109 H 1 UNL1111111111 0.1528 32 H 7.3489 0.3224 -0.4769 H 1 UNL1111111111 0.1636 33 H 5.9473 0.1457 1.6667 H 1 UNL1111111111 0.1753 34 H 5.9037 -1.6331 1.4649 H 1 UNL1111111111 0.1412 35 H 4.8418 -1.1738 -0.8066 H 1 UNL1111111111 0.3130 36 H 2.5774 -0.4536 -1.3584 H 1 UNL1111111111 0.1742 37 H 3.6201 2.4686 -1.6568 H 1 UNL1111111111 0.1664 38 H 4.2579 1.0593 -2.5218 H 1 UNL1111111111 0.1542 39 H 2.6010 1.6060 -2.8200 H 1 UNL1111111111 0.1758 40 H 1.8148 1.6773 0.5447 H 1 UNL1111111111 0.3401 41 H -0.7399 1.3277 0.9680 H 1 UNL1111111111 0.1969 42 H -0.6735 2.6992 -0.1862 H 1 UNL1111111111 0.1691 43 H -1.9573 0.8881 -1.7141 H 1 UNL1111111111 0.3352 44 H -4.1403 0.1926 -1.7211 H 1 UNL1111111111 0.1587 45 H -6.1021 1.2528 -1.3452 H 1 UNL1111111111 0.3011 46 H -5.5458 2.4737 2.4809 H 1 UNL1111111111 0.2875 47 H -4.4165 2.7548 1.2818 H 1 UNL1111111111 0.3113 48 H -7.8050 1.4583 1.6176 H 1 UNL1111111111 0.2832 49 H -4.9252 -0.7737 1.1280 H 1 UNL1111111111 0.1611 50 H -6.8479 -0.8528 -0.4741 H 1 UNL1111111111 0.1679 51 H -5.8472 -1.6761 -1.6895 H 1 UNL1111111111 0.1324 52 H -6.5973 -2.7439 1.1093 H 1 UNL1111111111 0.1403 53 H -7.2485 -3.3133 -0.4291 H 1 UNL1111111111 0.1306 54 H -5.4293 -4.8409 0.3958 H 1 UNL1111111111 0.1273 55 H -4.9849 -4.1088 -1.1487 H 1 UNL1111111111 0.1334 56 H -4.0668 -3.1515 1.6439 H 1 UNL1111111111 0.1393 57 H -3.0654 -3.9921 0.4557 H 1 UNL1111111111 0.1302 58 H -3.3034 -2.0994 -1.1582 H 1 UNL1111111111 0.1389 59 H -2.6452 -1.5348 0.3862 H 1 UNL1111111111 0.1393 @BOND 1 1 2 1 2 1 28 1 3 2 3 1 4 2 29 1 5 2 30 1 6 3 4 1 7 3 31 1 8 3 32 1 9 4 5 1 10 4 33 1 11 4 34 1 12 5 6 am 13 5 35 1 14 6 7 2 15 6 8 1 16 8 9 1 17 8 10 1 18 8 36 1 19 9 37 1 20 9 38 1 21 9 39 1 22 10 11 am 23 10 40 1 24 11 12 2 25 11 13 1 26 13 14 1 27 13 41 1 28 13 42 1 29 14 15 am 30 14 43 1 31 15 16 2 32 15 17 1 33 17 18 1 34 17 22 1 35 17 44 1 36 18 19 1 37 18 45 1 38 19 20 1 39 19 21 2 40 20 46 1 41 20 47 1 42 21 48 1 43 22 23 1 44 22 27 1 45 22 49 1 46 23 24 1 47 23 50 1 48 23 51 1 49 24 25 1 50 24 52 1 51 24 53 1 52 25 26 1 53 25 54 1 54 25 55 1 55 26 27 1 56 26 56 1 57 26 57 1 58 27 58 1 59 27 59 1