@MOLECULE n-{(2s,3r)-4-[(1,3-benzothiazol-6-ylsulfonyl)(cyclohexylmethyl)amino]-3-hydroxy-1-phenyl-2-butanyl}-3-hydroxybenzamide 76 80 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1544 0.3896 -0.8781 C.2 1 UNL11111111 0.5722 2 O 2.0003 0.1828 0.3106 O.2 1 UNL11111111 -0.5337 3 C 3.3634 -0.0880 -1.6012 C.ar 1 UNL11111111 -0.0575 4 C 4.6033 0.2391 -1.0567 C.ar 1 UNL11111111 -0.2646 5 C 5.7403 -0.2704 -1.6831 C.ar 1 UNL11111111 0.2886 6 C 5.6663 -1.0889 -2.8173 C.ar 1 UNL11111111 -0.2262 7 C 4.4127 -1.3989 -3.3294 C.ar 1 UNL11111111 -0.0773 8 C 3.2547 -0.8984 -2.7269 C.ar 1 UNL11111111 -0.1949 9 O 6.9952 -0.0106 -1.2330 O.3 1 UNL11111111 -0.4737 10 C -7.1632 1.0723 -0.0481 C.3 1 UNL11111111 -0.2689 11 N -2.7674 -0.1458 -0.4621 N.3 1 UNL11111111 -0.7730 12 C -3.9047 -0.8356 -1.0841 C.3 1 UNL11111111 -0.0717 13 C -5.3072 -0.5790 -0.4777 C.3 1 UNL11111111 -0.1451 14 C -6.3088 -1.4999 -1.2018 C.3 1 UNL11111111 -0.2836 15 C -5.7488 0.8847 -0.6149 C.3 1 UNL11111111 -0.2807 16 C -2.5428 1.2266 -0.9316 C.3 1 UNL11111111 -0.1291 17 C -1.2434 1.2347 -1.7827 C.3 1 UNL11111111 0.1113 18 C -8.1614 0.1516 -0.7610 C.3 1 UNL11111111 -0.2642 19 O -1.3684 2.1480 -2.8445 O.3 1 UNL11111111 -0.5671 20 C -0.0000 1.5481 -0.9168 C.3 1 UNL11111111 0.0424 21 C -7.7205 -1.3118 -0.6321 C.3 1 UNL11111111 -0.2648 22 N 1.1870 1.0411 -1.6118 N.am 1 UNL11111111 -0.5963 23 C 0.1436 3.0561 -0.6014 C.3 1 UNL11111111 -0.3233 24 C 2.3704 3.7038 0.3672 C.ar 1 UNL11111111 -0.1821 25 C 3.2498 3.7883 1.4455 C.ar 1 UNL11111111 -0.1449 26 C 2.8378 3.3953 2.7166 C.ar 1 UNL11111111 -0.1641 27 C 1.5395 2.9248 2.9123 C.ar 1 UNL11111111 -0.1380 28 C 0.6575 2.8397 1.8398 C.ar 1 UNL11111111 -0.1555 29 C 1.0770 3.2200 0.5617 C.ar 1 UNL11111111 0.0169 30 C 3.5896 -3.0551 1.5299 C.ar 1 UNL11111111 -0.0076 31 N 2.7476 -3.5304 0.6604 N.ar 1 UNL11111111 -0.3703 32 S 2.9331 -1.7388 2.5573 S.2 1 UNL11111111 0.1561 33 C 1.4979 -2.8863 0.7258 C.ar 1 UNL11111111 0.1396 34 C 1.4015 -1.8640 1.7034 C.ar 1 UNL11111111 -0.1580 35 C 0.2330 -1.1193 1.8373 C.ar 1 UNL11111111 -0.0100 36 C -0.8508 -1.4395 1.0255 C.ar 1 UNL11111111 -0.3854 37 C -0.7660 -2.4710 0.0762 C.ar 1 UNL11111111 -0.0728 38 C 0.4046 -3.1943 -0.0918 C.ar 1 UNL11111111 -0.1675 39 S -2.3481 -0.5305 1.1949 S.O2 1 UNL11111111 2.3645 40 O -3.3776 -1.3966 1.7141 O.2 1 UNL11111111 -0.8991 41 O -2.0289 0.7299 1.8361 O.2 1 UNL11111111 -0.9342 42 H 4.6679 0.8535 -0.1613 H 1 UNL11111111 0.1795 43 H 6.5791 -1.4685 -3.2696 H 1 UNL11111111 0.1739 44 H 4.3288 -2.0426 -4.2051 H 1 UNL11111111 0.1539 45 H 2.2767 -1.1612 -3.1240 H 1 UNL11111111 0.1620 46 H 6.9905 0.5617 -0.4267 H 1 UNL11111111 0.3310 47 H -7.1620 0.8579 1.0380 H 1 UNL11111111 0.1422 48 H -7.4762 2.1268 -0.1518 H 1 UNL11111111 0.1295 49 H -3.9178 -0.5774 -2.1688 H 1 UNL11111111 0.1379 50 H -3.6982 -1.9333 -1.0345 H 1 UNL11111111 0.1399 51 H -5.3005 -0.8539 0.6085 H 1 UNL11111111 0.1778 52 H -6.3112 -1.2864 -2.2858 H 1 UNL11111111 0.1312 53 H -6.0015 -2.5563 -1.0917 H 1 UNL11111111 0.1336 54 H -5.7262 1.1952 -1.6748 H 1 UNL11111111 0.1303 55 H -5.0499 1.5472 -0.0712 H 1 UNL11111111 0.1359 56 H -3.3781 1.5821 -1.5777 H 1 UNL11111111 0.1500 57 H -2.4791 1.9598 -0.0944 H 1 UNL11111111 0.1620 58 H -1.1213 0.2645 -2.3238 H 1 UNL11111111 0.1681 59 H -9.1726 0.2838 -0.3352 H 1 UNL11111111 0.1322 60 H -8.2380 0.4307 -1.8281 H 1 UNL11111111 0.1344 61 H -1.4990 3.0627 -2.5318 H 1 UNL11111111 0.3156 62 H -0.0940 0.9949 0.0666 H 1 UNL11111111 0.1936 63 H -8.4334 -1.9731 -1.1571 H 1 UNL11111111 0.1305 64 H -7.7402 -1.6205 0.4307 H 1 UNL11111111 0.1421 65 H 1.3203 1.3102 -2.5718 H 1 UNL11111111 0.3208 66 H 0.5067 3.6048 -1.4910 H 1 UNL11111111 0.1502 67 H -0.8457 3.4898 -0.3531 H 1 UNL11111111 0.1539 68 H 2.7004 4.0035 -0.6238 H 1 UNL11111111 0.1473 69 H 4.2603 4.1584 1.2913 H 1 UNL11111111 0.1428 70 H 3.5274 3.4501 3.5545 H 1 UNL11111111 0.1455 71 H 1.2157 2.6147 3.9036 H 1 UNL11111111 0.1475 72 H -0.3558 2.4551 1.9960 H 1 UNL11111111 0.1852 73 H 4.6087 -3.4110 1.6381 H 1 UNL11111111 0.1936 74 H 0.1900 -0.2872 2.5529 H 1 UNL11111111 0.1865 75 H -1.6245 -2.7155 -0.5562 H 1 UNL11111111 0.1616 76 H 0.4915 -3.9835 -0.8357 H 1 UNL11111111 0.1716 @BOND 1 1 3 1 2 1 2 2 3 3 8 ar 4 3 4 ar 5 4 42 1 6 5 4 ar 7 5 9 1 8 6 5 ar 9 6 43 1 10 7 6 ar 11 7 44 1 12 8 7 ar 13 8 45 1 14 9 46 1 15 10 15 1 16 10 18 1 17 10 47 1 18 10 48 1 19 11 12 1 20 11 16 1 21 12 13 1 22 12 49 1 23 12 50 1 24 13 14 1 25 13 15 1 26 13 51 1 27 14 21 1 28 14 52 1 29 14 53 1 30 15 54 1 31 15 55 1 32 16 17 1 33 16 56 1 34 16 57 1 35 17 19 1 36 17 20 1 37 17 58 1 38 18 21 1 39 18 59 1 40 18 60 1 41 19 61 1 42 20 22 1 43 20 23 1 44 20 62 1 45 21 63 1 46 21 64 1 47 22 1 am 48 22 65 1 49 23 29 1 50 23 66 1 51 23 67 1 52 24 25 ar 53 24 29 ar 54 24 68 1 55 25 26 ar 56 25 69 1 57 26 27 ar 58 26 70 1 59 27 28 ar 60 27 71 1 61 28 29 ar 62 28 72 1 63 30 31 ar 64 30 32 ar 65 30 73 1 66 31 33 ar 67 32 34 ar 68 33 34 ar 69 33 38 ar 70 34 35 ar 71 35 36 ar 72 35 74 1 73 36 37 ar 74 36 39 1 75 37 38 ar 76 37 75 1 77 38 76 1 78 39 40 2 79 39 41 2 80 39 11 1