@MOLECULE methyl l-lysyl-1-[(2-nitrophenyl)sulfanyl]-l-tryptophanate 64 66 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.7755 2.1806 0.0344 C.3 1 UNL1 0.0400 2 C -3.7467 -0.8342 1.3564 C.3 1 UNL1 -0.0166 3 C 1.4625 1.2489 0.2801 C.ar 1 UNL1 -0.0009 4 C 1.6288 -2.3475 -0.2964 C.ar 1 UNL1 -0.1922 5 C -0.5227 -1.1041 -1.6957 C.ar 1 UNL1 -0.1350 6 C 0.7653 -3.0806 -1.0931 C.ar 1 UNL1 -0.1257 7 C -0.2922 -2.4668 -1.7912 C.ar 1 UNL1 -0.1783 8 C 4.3027 -0.0173 -1.5308 C.ar 1 UNL1 -0.1894 9 C 7.0276 -0.4743 -1.0524 C.ar 1 UNL1 -0.0616 10 C 5.2069 -0.0842 -2.5855 C.ar 1 UNL1 -0.0622 11 C 6.5672 -0.3148 -2.3512 C.ar 1 UNL1 -0.1849 12 C -0.6041 2.0870 -0.9713 C.3 1 UNL1 -0.2780 13 C -5.1092 -0.6392 0.6633 C.3 1 UNL1 -0.3031 14 C -5.7837 -1.9858 0.3821 C.3 1 UNL1 -0.2642 15 C -7.1570 -1.7711 -0.2608 C.3 1 UNL1 -0.2842 16 C -7.8661 -3.1203 -0.4733 C.3 1 UNL1 -0.1046 17 C -3.1313 5.5637 -0.5069 C.3 1 UNL1 -0.1692 18 H -2.5542 0.3503 -0.6822 H 1 UNL1 0.3210 19 H -3.3493 -0.7774 3.3903 H 1 UNL1 0.2727 20 H -4.8257 -1.3900 3.0419 H 1 UNL1 0.2511 21 H -9.6189 -3.7488 -1.3925 H 1 UNL1 0.2456 22 H -9.7482 -2.2699 -0.7038 H 1 UNL1 0.2464 23 C 0.3705 1.0643 -0.5442 C.ar 1 UNL1 -0.1176 24 C 4.7441 -0.1864 -0.2174 C.ar 1 UNL1 -0.0746 25 C 6.1109 -0.4069 0.0037 C.ar 1 UNL1 -0.1191 26 O -3.7840 3.0515 -1.0843 O.2 1 UNL1 -0.4916 27 O 5.7014 -0.4738 2.2447 O.2 1 UNL1 -0.3881 28 O -2.9112 1.2141 2.3485 O.2 1 UNL1 -0.5381 29 C -2.7611 3.2337 -0.4831 C.2 1 UNL1 0.5595 30 C -3.0173 0.5198 1.3589 C.2 1 UNL1 0.5458 31 O -2.2888 4.4652 -0.1714 O.3 1 UNL1 -0.4113 32 N -3.8660 -1.3513 2.7355 N.3 1 UNL1 -0.6315 33 N -9.1330 -2.8884 -1.2050 N.3 1 UNL1 -0.6496 34 N -2.4874 0.9167 0.1481 N.am 1 UNL1 -0.5915 35 O 7.7386 -0.7804 1.5985 O.2 1 UNL1 -0.3604 36 N 6.5649 -0.5672 1.3636 N.pl3 1 UNL1 0.6075 37 S 3.6925 -0.1696 1.2092 S.3 1 UNL1 0.4666 38 C 1.4057 -0.9705 -0.2064 C.ar 1 UNL1 0.1082 39 C 0.3190 -0.3379 -0.8884 C.ar 1 UNL1 -0.0672 40 N 2.0941 0.0156 0.5196 N.ar 1 UNL1 -0.4386 41 H 1.8199 2.1532 0.7435 H 1 UNL1 0.1772 42 H -0.9856 1.8604 -1.9907 H 1 UNL1 0.1622 43 H -0.1228 3.0874 -1.0546 H 1 UNL1 0.1698 44 H 2.4388 -2.8278 0.2455 H 1 UNL1 0.1687 45 H -1.3329 -0.6349 -2.2473 H 1 UNL1 0.1497 46 H -1.3918 2.4931 1.0514 H 1 UNL1 0.2051 47 H 0.9019 -4.1575 -1.1859 H 1 UNL1 0.1515 48 H -0.9358 -3.0836 -2.4154 H 1 UNL1 0.1529 49 H 3.2465 0.1638 -1.7521 H 1 UNL1 0.1810 50 H 8.0879 -0.6512 -0.8468 H 1 UNL1 0.1819 51 H 4.8506 0.0439 -3.6101 H 1 UNL1 0.1605 52 H 7.2614 -0.3678 -3.1892 H 1 UNL1 0.1665 53 H -3.1281 -1.5909 0.7987 H 1 UNL1 0.1686 54 H -5.7651 -0.0002 1.2870 H 1 UNL1 0.1534 55 H -4.9835 -0.0801 -0.2858 H 1 UNL1 0.1573 56 H -3.3976 5.5386 -1.5688 H 1 UNL1 0.1396 57 H -4.0330 5.5352 0.1144 H 1 UNL1 0.1423 58 H -2.5100 6.4347 -0.2699 H 1 UNL1 0.1459 59 H -5.1442 -2.6007 -0.2800 H 1 UNL1 0.1417 60 H -5.8840 -2.5681 1.3191 H 1 UNL1 0.1457 61 H -7.7809 -1.1064 0.3641 H 1 UNL1 0.1388 62 H -7.0553 -1.2533 -1.2361 H 1 UNL1 0.1596 63 H -7.2332 -3.7886 -1.0981 H 1 UNL1 0.1384 64 H -8.0176 -3.6326 0.5003 H 1 UNL1 0.1066 @BOND 1 51 10 1 2 52 11 1 3 10 11 ar 4 10 8 ar 5 48 7 1 6 11 9 ar 7 45 5 1 8 42 12 1 9 7 5 ar 10 7 6 ar 11 49 8 1 12 5 39 ar 13 56 17 1 14 8 24 ar 15 21 33 1 16 62 15 1 17 33 22 1 18 33 16 1 19 47 6 1 20 63 16 1 21 6 4 ar 22 26 29 2 23 43 12 1 24 9 50 1 25 9 25 ar 26 12 23 1 27 12 1 1 28 39 23 ar 29 39 38 ar 30 18 34 1 31 23 3 ar 32 17 58 1 33 17 31 1 34 17 57 1 35 29 31 1 36 29 1 1 37 16 15 1 38 16 64 1 39 4 38 ar 40 4 44 1 41 55 13 1 42 59 14 1 43 15 61 1 44 15 14 1 45 24 25 ar 46 24 37 1 47 38 40 ar 48 25 36 1 49 1 34 1 50 1 46 1 51 34 30 am 52 3 40 ar 53 3 41 1 54 14 13 1 55 14 60 1 56 40 37 1 57 13 54 1 58 13 2 1 59 53 2 1 60 2 30 1 61 2 32 1 62 30 28 2 63 36 35 2 64 36 27 2 65 32 20 1 66 32 19 1