@MOLECULE n-(benzylsulfonyl)-d-valyl-n-[2-(aminomethyl)-5-chlorobenzyl]-l-prolinamide 68 70 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1802 0.8894 1.6496 C.3 1 UNL1111 -0.5816 2 S -2.5392 0.5559 1.0077 S.O2 1 UNL1111 2.3317 3 C -4.9567 1.7373 0.7000 C.ar 1 UNL1111 0.0049 4 C -5.5572 1.1616 -0.4237 C.ar 1 UNL1111 -0.1409 5 C -6.2914 1.9522 -1.3039 C.ar 1 UNL1111 -0.1481 6 C -6.4298 3.3193 -1.0689 C.ar 1 UNL1111 -0.1501 7 C -5.8279 3.8953 0.0482 C.ar 1 UNL1111 -0.1431 8 C -5.0929 3.1079 0.9319 C.ar 1 UNL1111 -0.1623 9 O -2.6155 0.2937 -0.4120 O.2 1 UNL1111 -0.9240 10 O -1.6137 1.5010 1.5729 O.2 1 UNL1111 -0.8820 11 N -2.1871 -0.9972 1.7413 N.3 1 UNL1111 -0.8442 12 C -2.0001 -2.1225 0.8136 C.3 1 UNL1111 0.0003 13 C -2.2251 -3.4678 1.5617 C.3 1 UNL1111 -0.0664 14 C -2.3008 -4.6045 0.5371 C.3 1 UNL1111 -0.4717 15 C -1.1454 -3.7647 2.6007 C.3 1 UNL1111 -0.4534 16 C -0.5714 -2.0551 0.2469 C.2 1 UNL1111 0.5390 17 O 0.3772 -1.8748 1.0022 O.2 1 UNL1111 -0.6038 18 N -0.3555 -2.1720 -1.0926 N.am 1 UNL1111 -0.4811 19 C 0.9935 -2.1884 -1.6769 C.3 1 UNL1111 0.0103 20 C 1.6012 -0.7704 -1.8335 C.2 1 UNL1111 0.5603 21 O 2.0805 -0.4091 -2.8927 O.2 1 UNL1111 -0.5718 22 C 0.7906 -2.8230 -3.0671 C.3 1 UNL1111 -0.2752 23 C -0.6547 -2.4669 -3.4601 C.3 1 UNL1111 -0.2848 24 C -1.3994 -2.2077 -2.1342 C.3 1 UNL1111 -0.0726 25 N 1.6084 0.0144 -0.7175 N.am 1 UNL1111 -0.5658 26 C 2.2309 1.3406 -0.7286 C.3 1 UNL1111 -0.0801 27 C 3.6385 1.2434 -0.1918 C.ar 1 UNL1111 0.0110 28 C 4.7595 1.3956 -1.0164 C.ar 1 UNL1111 -0.0070 29 C 4.6162 1.6842 -2.4879 C.3 1 UNL1111 -0.1312 30 N 4.1412 3.0787 -2.6616 N.3 1 UNL1111 -0.6379 31 C 6.0437 1.2768 -0.4772 C.ar 1 UNL1111 -0.1582 32 C 6.2248 1.0005 0.8759 C.ar 1 UNL1111 -0.1775 33 C 5.0950 0.8551 1.6687 C.ar 1 UNL1111 0.0302 34 CL 5.3001 0.5141 3.3360 Cl 1 UNL1111 -0.1005 35 C 3.8074 0.9734 1.1692 C.ar 1 UNL1111 -0.1818 36 H -4.0993 1.3722 2.6479 H 1 UNL1111 0.1914 37 H -4.7151 -0.0648 1.8513 H 1 UNL1111 0.1938 38 H -5.4342 0.0986 -0.6282 H 1 UNL1111 0.1593 39 H -6.7511 1.5031 -2.1818 H 1 UNL1111 0.1475 40 H -7.0027 3.9357 -1.7587 H 1 UNL1111 0.1502 41 H -5.9288 4.9639 0.2291 H 1 UNL1111 0.1504 42 H -4.6185 3.5690 1.7971 H 1 UNL1111 0.1573 43 H -1.4476 -0.9829 2.4551 H 1 UNL1111 0.3189 44 H -2.7654 -2.0564 -0.0075 H 1 UNL1111 0.1689 45 H -3.2101 -3.3849 2.0886 H 1 UNL1111 0.1459 46 H -1.3704 -4.6935 -0.0377 H 1 UNL1111 0.1564 47 H -2.4593 -5.5691 1.0341 H 1 UNL1111 0.1521 48 H -3.1245 -4.4667 -0.1697 H 1 UNL1111 0.1397 49 H -1.0548 -2.9588 3.3381 H 1 UNL1111 0.1519 50 H -1.3634 -4.6876 3.1477 H 1 UNL1111 0.1396 51 H -0.1525 -3.8814 2.1428 H 1 UNL1111 0.1702 52 H 1.6836 -2.7889 -1.0291 H 1 UNL1111 0.1725 53 H 1.5198 -2.4307 -3.8036 H 1 UNL1111 0.1841 54 H 0.9372 -3.9145 -3.0240 H 1 UNL1111 0.1430 55 H -0.6675 -1.5609 -4.0945 H 1 UNL1111 0.1598 56 H -1.1272 -3.2694 -4.0444 H 1 UNL1111 0.1408 57 H -2.1308 -3.0110 -1.9168 H 1 UNL1111 0.1277 58 H -1.9442 -1.2308 -2.1514 H 1 UNL1111 0.1809 59 H 1.2423 -0.3186 0.1676 H 1 UNL1111 0.3411 60 H 2.2072 1.7720 -1.7640 H 1 UNL1111 0.2013 61 H 1.6182 2.0367 -0.1049 H 1 UNL1111 0.1624 62 H 5.5642 1.4799 -3.0303 H 1 UNL1111 0.1133 63 H 3.8484 0.9990 -2.9419 H 1 UNL1111 0.1950 64 H 4.7630 3.7394 -2.2260 H 1 UNL1111 0.2469 65 H 4.0397 3.3133 -3.6349 H 1 UNL1111 0.2482 66 H 6.9155 1.3966 -1.1185 H 1 UNL1111 0.1532 67 H 7.2260 0.9027 1.2913 H 1 UNL1111 0.1680 68 H 2.9378 0.8532 1.8166 H 1 UNL1111 0.1773 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 2 11 1 5 2 9 2 6 2 10 2 7 3 4 ar 8 3 1 1 9 3 8 ar 10 4 5 ar 11 4 38 1 12 5 39 1 13 6 7 ar 14 6 5 ar 15 6 40 1 16 7 8 ar 17 7 41 1 18 8 42 1 19 11 12 1 20 11 43 1 21 12 16 1 22 12 13 1 23 12 44 1 24 13 14 1 25 13 15 1 26 13 45 1 27 14 46 1 28 14 47 1 29 14 48 1 30 15 49 1 31 15 50 1 32 15 51 1 33 16 18 am 34 16 17 2 35 18 19 1 36 18 24 1 37 19 22 1 38 19 20 1 39 19 52 1 40 20 25 am 41 20 21 2 42 22 23 1 43 22 53 1 44 22 54 1 45 23 24 1 46 23 55 1 47 23 56 1 48 24 57 1 49 24 58 1 50 25 26 1 51 25 59 1 52 26 27 1 53 26 60 1 54 26 61 1 55 27 28 ar 56 27 35 ar 57 28 31 ar 58 28 29 1 59 29 30 1 60 29 62 1 61 29 63 1 62 30 64 1 63 30 65 1 64 31 32 ar 65 31 66 1 66 32 33 ar 67 32 67 1 68 33 35 ar 69 34 33 1 70 35 68 1