@MOLECULE n~2~-acetyl-n-{(2s,3r)-4-[(1,3-benzothiazol-6-ylsulfonyl)(pentyl)amino]-3-hydroxy-1-phenyl-2-butanyl}-l-valinamide 80 82 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2587 -1.3534 1.5693 O.2 1 UNL1111111111 -0.9087 2 S 2.4302 -0.5095 1.5293 S.O2 1 UNL1111111111 2.3510 3 O 3.0351 0.0214 2.7270 O.2 1 UNL1111111111 -0.9009 4 C 3.6796 -1.3321 0.5928 C.ar 1 UNL1111111111 -0.3691 5 C 3.3364 -2.4630 -0.1609 C.ar 1 UNL1111111111 -0.0738 6 C 4.2873 -3.1193 -0.9312 C.ar 1 UNL1111111111 -0.1610 7 C 4.9784 -0.8359 0.6079 C.ar 1 UNL1111111111 -0.0451 8 C 5.9359 -1.4814 -0.1644 C.ar 1 UNL1111111111 -0.2057 9 C 5.5936 -2.6220 -0.9355 C.ar 1 UNL1111111111 0.1347 10 N 6.6587 -3.1783 -1.6713 N.ar 1 UNL1111111111 -0.3548 11 S 7.6389 -1.1200 -0.3865 S.2 1 UNL1111111111 0.1322 12 C 7.7688 -2.5287 -1.5003 C.ar 1 UNL1111111111 -0.0052 13 N 2.0494 0.8334 0.4843 N.3 1 UNL1111111111 -0.7632 14 C 2.3878 2.1936 0.9368 C.3 1 UNL1111111111 -0.0751 15 C 3.3529 2.8189 -0.0924 C.3 1 UNL1111111111 -0.2860 16 C 3.8686 4.1659 0.4201 C.3 1 UNL1111111111 -0.2801 17 C 4.8795 4.7672 -0.5653 C.3 1 UNL1111111111 -0.2530 18 C 5.4448 6.0824 -0.0296 C.3 1 UNL1111111111 -0.4388 19 C 0.8283 0.7410 -0.3180 C.3 1 UNL1111111111 -0.1113 20 C -0.4878 0.9239 0.4713 C.3 1 UNL1111111111 0.0852 21 O -0.7463 2.2864 0.7170 O.3 1 UNL1111111111 -0.5613 22 C -1.6880 0.2816 -0.2788 C.3 1 UNL1111111111 0.0429 23 N -2.8687 0.4439 0.5709 N.am 1 UNL1111111111 -0.5945 24 C -3.7846 -0.5776 0.6735 C.2 1 UNL1111111111 0.5505 25 O -3.5908 -1.6595 0.1554 O.2 1 UNL1111111111 -0.5511 26 C -5.0617 -0.2698 1.4795 C.3 1 UNL1111111111 -0.0102 27 C -4.9891 -1.0065 2.8459 C.3 1 UNL1111111111 -0.0666 28 C -6.1019 -0.4871 3.7604 C.3 1 UNL1111111111 -0.4503 29 C -5.0841 -2.5256 2.7025 C.3 1 UNL1111111111 -0.4594 30 N -6.1854 -0.7045 0.6576 N.am 1 UNL1111111111 -0.5968 31 C -6.9931 0.2324 0.0354 C.2 1 UNL1111111111 0.6154 32 O -6.8546 1.4182 0.2583 O.2 1 UNL1111111111 -0.5482 33 C -8.0414 -0.3281 -0.8831 C.3 1 UNL1111111111 -0.5276 34 C -1.9087 0.9408 -1.6634 C.3 1 UNL1111111111 -0.3330 35 C -3.1773 0.4657 -2.3070 C.ar 1 UNL1111111111 0.0132 36 C -3.3409 -0.8825 -2.6342 C.ar 1 UNL1111111111 -0.1459 37 C -4.5177 -1.3146 -3.2401 C.ar 1 UNL1111111111 -0.1396 38 C -5.5352 -0.4043 -3.5228 C.ar 1 UNL1111111111 -0.1762 39 C -5.3769 0.9389 -3.1884 C.ar 1 UNL1111111111 -0.1383 40 C -4.2017 1.3743 -2.5800 C.ar 1 UNL1111111111 -0.1690 41 H 2.3075 -2.8508 -0.1422 H 1 UNL1111111111 0.1889 42 H 4.0395 -4.0009 -1.5218 H 1 UNL1111111111 0.1794 43 H 5.2496 0.0364 1.2155 H 1 UNL1111111111 0.1827 44 H 8.7080 -2.7939 -1.9765 H 1 UNL1111111111 0.1993 45 H 1.4797 2.8270 1.0539 H 1 UNL1111111111 0.1470 46 H 2.8702 2.1818 1.9434 H 1 UNL1111111111 0.1612 47 H 4.1982 2.1306 -0.2814 H 1 UNL1111111111 0.1441 48 H 2.8481 2.9391 -1.0669 H 1 UNL1111111111 0.1357 49 H 3.0278 4.8674 0.5734 H 1 UNL1111111111 0.1362 50 H 4.3421 4.0399 1.4130 H 1 UNL1111111111 0.1428 51 H 5.7011 4.0490 -0.7493 H 1 UNL1111111111 0.1348 52 H 4.3987 4.9337 -1.5474 H 1 UNL1111111111 0.1327 53 H 6.1803 6.5097 -0.7201 H 1 UNL1111111111 0.1402 54 H 4.6555 6.8287 0.1146 H 1 UNL1111111111 0.1440 55 H 5.9446 5.9410 0.9353 H 1 UNL1111111111 0.1436 56 H 0.8901 1.5094 -1.1254 H 1 UNL1111111111 0.1442 57 H 0.8176 -0.2479 -0.8385 H 1 UNL1111111111 0.1560 58 H -0.4242 0.5074 1.5082 H 1 UNL1111111111 0.1858 59 H -0.7787 2.8088 -0.1076 H 1 UNL1111111111 0.3112 60 H -1.4899 -0.8208 -0.4154 H 1 UNL1111111111 0.1851 61 H -3.0388 1.3723 0.9284 H 1 UNL1111111111 0.3265 62 H -5.1573 0.8368 1.6745 H 1 UNL1111111111 0.1842 63 H -3.9971 -0.7543 3.3019 H 1 UNL1111111111 0.1431 64 H -7.0912 -0.6432 3.3124 H 1 UNL1111111111 0.1538 65 H -6.0932 -1.0022 4.7268 H 1 UNL1111111111 0.1447 66 H -6.0011 0.5862 3.9561 H 1 UNL1111111111 0.1462 67 H -4.3759 -2.9051 1.9505 H 1 UNL1111111111 0.1722 68 H -4.8486 -3.0256 3.6482 H 1 UNL1111111111 0.1452 69 H -6.0868 -2.8487 2.4063 H 1 UNL1111111111 0.1422 70 H -6.1937 -1.6812 0.3996 H 1 UNL1111111111 0.3249 71 H -8.5938 -1.1635 -0.4368 H 1 UNL1111111111 0.1706 72 H -8.7724 0.4543 -1.1437 H 1 UNL1111111111 0.1863 73 H -7.5884 -0.6779 -1.8238 H 1 UNL1111111111 0.1805 74 H -1.9210 2.0440 -1.5619 H 1 UNL1111111111 0.1456 75 H -1.0506 0.7061 -2.3258 H 1 UNL1111111111 0.1532 76 H -2.5612 -1.6032 -2.3910 H 1 UNL1111111111 0.1590 77 H -4.6428 -2.3670 -3.4872 H 1 UNL1111111111 0.1492 78 H -6.4473 -0.7416 -4.0086 H 1 UNL1111111111 0.1464 79 H -6.1729 1.6519 -3.3965 H 1 UNL1111111111 0.1528 80 H -4.0939 2.4227 -2.3096 H 1 UNL1111111111 0.1527 @BOND 1 1 2 2 2 2 3 2 3 2 13 1 4 2 4 1 5 4 7 ar 6 4 5 ar 7 5 6 ar 8 5 41 1 9 6 9 ar 10 6 42 1 11 7 8 ar 12 7 43 1 13 8 11 ar 14 8 9 ar 15 9 10 ar 16 10 12 ar 17 11 12 ar 18 12 44 1 19 13 19 1 20 13 14 1 21 14 15 1 22 14 45 1 23 14 46 1 24 15 16 1 25 15 47 1 26 15 48 1 27 16 17 1 28 16 49 1 29 16 50 1 30 17 18 1 31 17 51 1 32 17 52 1 33 18 53 1 34 18 54 1 35 18 55 1 36 19 20 1 37 19 56 1 38 19 57 1 39 20 22 1 40 20 21 1 41 20 58 1 42 21 59 1 43 22 23 1 44 22 34 1 45 22 60 1 46 23 24 am 47 23 61 1 48 24 25 2 49 24 26 1 50 26 30 1 51 26 27 1 52 26 62 1 53 27 28 1 54 27 29 1 55 27 63 1 56 28 64 1 57 28 65 1 58 28 66 1 59 29 67 1 60 29 68 1 61 29 69 1 62 30 31 am 63 30 70 1 64 31 33 1 65 31 32 2 66 33 71 1 67 33 72 1 68 33 73 1 69 34 35 1 70 34 74 1 71 34 75 1 72 35 40 ar 73 35 36 ar 74 36 37 ar 75 36 76 1 76 37 38 ar 77 37 77 1 78 38 39 ar 79 38 78 1 80 39 40 ar 81 39 79 1 82 40 80 1