@MOLECULE methyl n-[4-{[(2r)-2-amino-3-sulfanylpropyl]amino}-2-(1-naphthyl)benzoyl]-l-leucinate 67 69 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.6000 1.3378 0.2084 C.3 1 UNL1 0.0312 2 C -6.4318 0.0838 0.0110 C.3 1 UNL1 0.0517 3 C -1.7405 -0.6514 -0.8070 C.ar 1 UNL1 -0.3103 4 C 1.1974 -1.4699 -2.3471 C.ar 1 UNL1 -0.1263 5 C -0.9936 2.0392 -0.6340 C.ar 1 UNL1 -0.0109 6 C 0.4809 -2.0147 1.2860 C.ar 1 UNL1 -0.1608 7 C -2.3361 1.7000 -0.5322 C.ar 1 UNL1 -0.3197 8 C 2.6071 -3.2565 -1.5356 C.ar 1 UNL1 -0.1602 9 C 2.1988 -2.4465 -2.5632 C.ar 1 UNL1 -0.1377 10 C 2.4695 -3.9366 0.8417 C.ar 1 UNL1 -0.1614 11 C 0.9223 -2.8047 2.3150 C.ar 1 UNL1 -0.1311 12 C 1.9286 -3.7779 2.0909 C.ar 1 UNL1 -0.1356 13 C 4.0583 2.4591 1.1584 C.3 1 UNL1 -0.3111 14 C -5.0774 0.8544 -0.0744 C.3 1 UNL1 -0.1095 15 C -7.5004 1.0673 0.5253 C.3 1 UNL1 -0.3877 16 C 3.9328 4.8898 1.7520 C.3 1 UNL1 -0.4615 17 C 4.1424 4.2238 -0.6639 C.3 1 UNL1 -0.4640 18 C 5.5957 -1.7617 0.0833 C.3 1 UNL1 -0.1774 19 H 1.7428 0.7392 1.0415 H 1 UNL1 0.3279 20 H -4.2526 -1.0318 -0.4350 H 1 UNL1 0.3223 21 H -6.1166 -0.8650 1.8371 H 1 UNL1 0.2553 22 H -6.9669 -1.7789 0.7716 H 1 UNL1 0.2691 23 C -0.4047 -0.2939 -0.9008 C.ar 1 UNL1 0.1094 24 C 0.6223 -1.3289 -1.1072 C.ar 1 UNL1 -0.0561 25 C -0.0268 1.0516 -0.8022 C.ar 1 UNL1 -0.2427 26 C -2.7247 0.3478 -0.6227 C.ar 1 UNL1 0.2882 27 O 1.9113 1.9231 -1.9000 O.2 1 UNL1 -0.5248 28 O 3.9751 -0.5046 1.7720 O.2 1 UNL1 -0.5019 29 C 1.4039 1.4252 -0.9172 C.2 1 UNL1 0.6160 30 C 4.1991 0.0240 0.7155 C.2 1 UNL1 0.5500 31 O 5.0375 -0.4848 -0.2139 O.3 1 UNL1 -0.3898 32 C 3.5556 3.8407 0.6979 C.3 1 UNL1 -0.0385 33 N -6.2276 -1.0992 0.8643 N.3 1 UNL1 -0.6570 34 N 2.1532 1.1583 0.2181 N.am 1 UNL1 -0.6077 35 N -4.0554 -0.0475 -0.6269 N.pl3 1 UNL1 -0.5098 36 C 1.0319 -2.1527 -0.0181 C.ar 1 UNL1 -0.0023 37 C 2.0356 -3.1211 -0.2404 C.ar 1 UNL1 -0.0064 38 S -9.1540 0.2743 0.4460 S.3 1 UNL1 -0.1794 39 H -9.8375 1.1018 1.2472 H 1 UNL1 0.1620 40 H -2.0306 -1.6962 -0.8853 H 1 UNL1 0.1732 41 H 0.8994 -0.8222 -3.1740 H 1 UNL1 0.1709 42 H -0.6920 3.0872 -0.5813 H 1 UNL1 0.1537 43 H -0.2974 -1.2698 1.4514 H 1 UNL1 0.1599 44 H -3.0769 2.4791 -0.4014 H 1 UNL1 0.1562 45 H 3.3745 -4.0115 -1.6919 H 1 UNL1 0.1497 46 H 2.6400 -2.5333 -3.5548 H 1 UNL1 0.1547 47 H 3.2391 -4.6832 0.6582 H 1 UNL1 0.1486 48 H 3.9502 1.5521 -0.8448 H 1 UNL1 0.2038 49 H 0.5131 -2.6944 3.3178 H 1 UNL1 0.1511 50 H 2.2647 -4.3882 2.9270 H 1 UNL1 0.1499 51 H 3.6963 2.2532 2.1856 H 1 UNL1 0.1563 52 H 5.1630 2.4620 1.2203 H 1 UNL1 0.1494 53 H -5.1887 1.7298 -0.7538 H 1 UNL1 0.1489 54 H -4.7871 1.2382 0.9279 H 1 UNL1 0.1337 55 H 2.4415 3.8037 0.6086 H 1 UNL1 0.1397 56 H -6.6935 -0.2785 -1.0220 H 1 UNL1 0.1681 57 H -7.2741 1.3862 1.5569 H 1 UNL1 0.1583 58 H -7.5087 1.9832 -0.0950 H 1 UNL1 0.1694 59 H 5.0186 4.9714 1.8673 H 1 UNL1 0.1439 60 H 3.5593 5.8806 1.4729 H 1 UNL1 0.1406 61 H 3.5109 4.6447 2.7319 H 1 UNL1 0.1403 62 H 3.8892 5.2547 -0.9305 H 1 UNL1 0.1399 63 H 5.2322 4.1351 -0.6804 H 1 UNL1 0.1401 64 H 3.7372 3.5839 -1.4635 H 1 UNL1 0.1693 65 H 6.2612 -1.9450 -0.7675 H 1 UNL1 0.1464 66 H 6.1474 -1.7290 1.0283 H 1 UNL1 0.1401 67 H 4.7945 -2.5092 0.1350 H 1 UNL1 0.1424 @BOND 1 46 9 1 2 41 4 1 3 9 4 ar 4 9 8 ar 5 4 24 ar 6 27 29 2 7 45 8 1 8 8 37 ar 9 64 17 1 10 24 23 1 11 24 36 ar 12 56 2 1 13 62 17 1 14 29 25 1 15 29 34 am 16 23 3 ar 17 23 25 ar 18 40 3 1 19 48 1 1 20 3 26 ar 21 25 5 ar 22 65 18 1 23 53 14 1 24 63 17 1 25 17 32 1 26 5 42 1 27 5 7 ar 28 35 26 1 29 35 20 1 30 35 14 1 31 26 7 ar 32 7 44 1 33 37 36 ar 34 37 10 ar 35 31 18 1 36 31 30 1 37 58 15 1 38 14 2 1 39 14 54 1 40 36 6 ar 41 2 15 1 42 2 33 1 43 18 67 1 44 18 66 1 45 1 34 1 46 1 30 1 47 1 13 1 48 34 19 1 49 38 15 1 50 38 39 1 51 15 57 1 52 55 32 1 53 47 10 1 54 32 13 1 55 32 16 1 56 30 28 2 57 22 33 1 58 10 12 ar 59 33 21 1 60 13 52 1 61 13 51 1 62 6 43 1 63 6 11 ar 64 60 16 1 65 16 59 1 66 16 61 1 67 12 11 ar 68 12 50 1 69 11 49 1