@MOLECULE n-{(2s,3r)-4-[(1,3-benzothiazol-6-ylsulfonyl)(isobutyl)amino]-3-hydroxy-1-phenyl-2-butanyl}-3-hydroxybenzamide 69 72 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3826 0.5698 -1.9885 O.2 1 UNL1111111111 -0.9070 2 S -2.5107 1.1165 -1.2722 S.O2 1 UNL1111111111 2.3497 3 O -3.1683 2.3316 -1.6889 O.2 1 UNL1111111111 -0.9000 4 C -3.7231 -0.1539 -1.0951 C.ar 1 UNL1111111111 -0.3685 5 C -5.0301 0.1915 -0.7715 C.ar 1 UNL1111111111 -0.0483 6 C -5.9472 -0.8321 -0.5678 C.ar 1 UNL1111111111 -0.2060 7 S -7.6451 -0.7572 -0.1301 S.2 1 UNL1111111111 0.1318 8 C -7.7069 -2.5568 -0.1540 C.ar 1 UNL1111111111 -0.0038 9 N -6.5808 -3.1255 -0.4574 N.ar 1 UNL1111111111 -0.3550 10 C -5.5565 -2.1893 -0.7018 C.ar 1 UNL1111111111 0.1340 11 C -4.2457 -2.5225 -1.0549 C.ar 1 UNL1111111111 -0.1605 12 C -3.3357 -1.4924 -1.2508 C.ar 1 UNL1111111111 -0.0735 13 N -2.0154 1.3224 0.3892 N.3 1 UNL1111111111 -0.7580 14 C -2.1523 2.6550 1.0011 C.3 1 UNL1111111111 -0.0926 15 C -2.8447 2.5289 2.3842 C.3 1 UNL1111111111 -0.0693 16 C -2.7375 3.8740 3.1104 C.3 1 UNL1111111111 -0.4676 17 C -4.3135 2.1244 2.2275 C.3 1 UNL1111111111 -0.4471 18 C -0.8431 0.5656 0.8339 C.3 1 UNL1111111111 -0.1148 19 C 0.5148 1.0625 0.2880 C.3 1 UNL1111111111 0.0826 20 O 0.9521 2.2101 0.9758 O.3 1 UNL1111111111 -0.5599 21 C 1.5900 -0.0558 0.3799 C.3 1 UNL1111111111 0.0451 22 C 1.8189 -0.5076 1.8479 C.3 1 UNL1111111111 -0.3353 23 C 3.0879 -1.2946 1.9864 C.ar 1 UNL1111111111 0.0165 24 C 3.2425 -2.5069 1.3093 C.ar 1 UNL1111111111 -0.1485 25 C 4.4358 -3.2167 1.4127 C.ar 1 UNL1111111111 -0.1336 26 C 5.4785 -2.7241 2.1963 C.ar 1 UNL1111111111 -0.1731 27 C 5.3226 -1.5201 2.8792 C.ar 1 UNL1111111111 -0.1464 28 C 4.1307 -0.8056 2.7758 C.ar 1 UNL1111111111 -0.1789 29 N 2.8232 0.4708 -0.2015 N.am 1 UNL1111111111 -0.5995 30 C 3.5977 -0.3314 -1.0159 C.2 1 UNL1111111111 0.5815 31 O 3.2150 -1.4253 -1.3765 O.2 1 UNL1111111111 -0.5183 32 C 4.9283 0.2379 -1.3748 C.ar 1 UNL1111111111 -0.0419 33 C 5.0405 1.2643 -2.3061 C.ar 1 UNL1111111111 -0.1926 34 C 6.3062 1.7632 -2.6291 C.ar 1 UNL1111111111 -0.0816 35 C 7.4453 1.2466 -2.0249 C.ar 1 UNL1111111111 -0.2294 36 C 7.2957 0.2128 -1.0915 C.ar 1 UNL1111111111 0.2912 37 O 8.4484 -0.2427 -0.5371 O.3 1 UNL1111111111 -0.4722 38 C 6.0479 -0.3080 -0.7513 C.ar 1 UNL1111111111 -0.2821 39 H -5.3375 1.2416 -0.6832 H 1 UNL1111111111 0.1849 40 H -8.6213 -3.0983 0.0693 H 1 UNL1111111111 0.1992 41 H -3.9632 -3.5686 -1.1705 H 1 UNL1111111111 0.1796 42 H -2.3056 -1.7416 -1.5436 H 1 UNL1111111111 0.1884 43 H -1.1618 3.1526 1.1160 H 1 UNL1111111111 0.1453 44 H -2.7564 3.3335 0.3533 H 1 UNL1111111111 0.1645 45 H -2.3221 1.7472 2.9840 H 1 UNL1111111111 0.1277 46 H -3.2188 4.6777 2.5413 H 1 UNL1111111111 0.1503 47 H -3.2254 3.8341 4.0904 H 1 UNL1111111111 0.1456 48 H -1.6948 4.1640 3.2754 H 1 UNL1111111111 0.1417 49 H -4.8711 2.8482 1.6232 H 1 UNL1111111111 0.1461 50 H -4.3986 1.1452 1.7408 H 1 UNL1111111111 0.1479 51 H -4.8127 2.0513 3.1987 H 1 UNL1111111111 0.1370 52 H -0.8232 0.5863 1.9500 H 1 UNL1111111111 0.1433 53 H -0.9877 -0.5071 0.5568 H 1 UNL1111111111 0.1526 54 H 0.4458 1.4349 -0.7669 H 1 UNL1111111111 0.1947 55 H 1.0037 2.0634 1.9396 H 1 UNL1111111111 0.3093 56 H 1.2523 -0.9411 -0.2324 H 1 UNL1111111111 0.1834 57 H 1.8374 0.3717 2.5201 H 1 UNL1111111111 0.1421 58 H 0.9592 -1.1242 2.1810 H 1 UNL1111111111 0.1554 59 H 2.4435 -2.8822 0.6701 H 1 UNL1111111111 0.1646 60 H 4.5546 -4.1544 0.8714 H 1 UNL1111111111 0.1543 61 H 6.4073 -3.2830 2.2795 H 1 UNL1111111111 0.1492 62 H 6.1313 -1.1350 3.4970 H 1 UNL1111111111 0.1491 63 H 4.0202 0.1359 3.3075 H 1 UNL1111111111 0.1482 64 H 3.1301 1.3744 0.1247 H 1 UNL1111111111 0.3262 65 H 4.1525 1.6706 -2.7871 H 1 UNL1111111111 0.1679 66 H 6.3980 2.5645 -3.3623 H 1 UNL1111111111 0.1531 67 H 8.4381 1.6209 -2.2602 H 1 UNL1111111111 0.1727 68 H 8.2896 -0.9865 0.0941 H 1 UNL1111111111 0.3302 69 H 5.9436 -1.1168 -0.0305 H 1 UNL1111111111 0.1783 @BOND 1 1 2 2 2 2 3 2 3 2 13 1 4 2 4 1 5 4 5 ar 6 4 12 ar 7 5 6 ar 8 5 39 1 9 6 7 ar 10 6 10 ar 11 7 8 ar 12 8 9 ar 13 8 40 1 14 9 10 ar 15 10 11 ar 16 11 12 ar 17 11 41 1 18 12 42 1 19 13 18 1 20 13 14 1 21 14 15 1 22 14 43 1 23 14 44 1 24 15 16 1 25 15 17 1 26 15 45 1 27 16 46 1 28 16 47 1 29 16 48 1 30 17 49 1 31 17 50 1 32 17 51 1 33 18 19 1 34 18 52 1 35 18 53 1 36 19 21 1 37 19 20 1 38 19 54 1 39 20 55 1 40 21 29 1 41 21 22 1 42 21 56 1 43 22 23 1 44 22 57 1 45 22 58 1 46 23 28 ar 47 23 24 ar 48 24 25 ar 49 24 59 1 50 25 26 ar 51 25 60 1 52 26 27 ar 53 26 61 1 54 27 28 ar 55 27 62 1 56 28 63 1 57 29 30 am 58 29 64 1 59 30 32 1 60 30 31 2 61 32 33 ar 62 32 38 ar 63 33 34 ar 64 33 65 1 65 34 35 ar 66 34 66 1 67 35 36 ar 68 35 67 1 69 36 37 1 70 36 38 ar 71 37 68 1 72 38 69 1