@MOLECULE n-[(2s,3r)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2s)-2-methylbutyl]amino}-3-hydroxy-1-phenyl-2-butanyl]-3-hydroxybenzamide 72 75 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8117 -1.3972 -1.5215 O.2 1 UNL1111111111 -0.5121 2 C 2.8460 -0.2710 -1.0715 C.2 1 UNL1111111111 0.5768 3 C 3.8276 0.7611 -1.5159 C.ar 1 UNL1111111111 -0.0454 4 C 5.1446 0.6012 -1.0896 C.ar 1 UNL1111111111 -0.2826 5 C 6.0819 1.5463 -1.5047 C.ar 1 UNL1111111111 0.2917 6 O 7.3873 1.4835 -1.1391 O.3 1 UNL1111111111 -0.4686 7 C 5.7377 2.6292 -2.3242 C.ar 1 UNL1111111111 -0.2275 8 C 4.4152 2.7565 -2.7296 C.ar 1 UNL1111111111 -0.0844 9 C 3.4518 1.8266 -2.3254 C.ar 1 UNL1111111111 -0.1971 10 N 1.9711 0.1320 -0.0745 N.am 1 UNL1111111111 -0.6069 11 C 1.2800 -0.8913 0.7231 C.3 1 UNL1111111111 0.0539 12 C 1.8213 -0.8787 2.1724 C.3 1 UNL1111111111 -0.3246 13 C 3.3131 -0.9945 2.1734 C.ar 1 UNL1111111111 0.0202 14 C 4.0980 0.0948 2.5582 C.ar 1 UNL1111111111 -0.1841 15 C 5.4874 0.0077 2.5087 C.ar 1 UNL1111111111 -0.1376 16 C 6.0993 -1.1664 2.0745 C.ar 1 UNL1111111111 -0.1811 17 C 5.3176 -2.2588 1.7010 C.ar 1 UNL1111111111 -0.1328 18 C 3.9289 -2.1768 1.7544 C.ar 1 UNL1111111111 -0.1678 19 C -0.2567 -0.6040 0.6893 C.3 1 UNL1111111111 0.1352 20 O -0.6541 -0.2947 1.9994 O.3 1 UNL1111111111 -0.6205 21 C -0.9990 -1.8358 0.1171 C.3 1 UNL1111111111 -0.1422 22 N -2.3351 -1.4629 -0.3817 N.3 1 UNL1111111111 -0.7462 23 C -2.7608 -2.2396 -1.5586 C.3 1 UNL1111111111 -0.0897 24 C -2.7028 -3.7862 -1.4290 C.3 1 UNL1111111111 -0.1165 25 C -2.8919 -4.3861 -2.8383 C.3 1 UNL1111111111 -0.2737 26 C -2.4329 -5.8427 -2.8986 C.3 1 UNL1111111111 -0.4386 27 C -3.7726 -4.3136 -0.4733 C.3 1 UNL1111111111 -0.4628 28 S -3.5483 -1.0907 0.8199 S.O2 1 UNL1111111111 2.3545 29 O -4.8264 -1.5335 0.3228 O.2 1 UNL1111111111 -0.8895 30 O -3.0222 -1.5658 2.0942 O.2 1 UNL1111111111 -0.9521 31 C -3.5309 0.6706 0.8456 C.ar 1 UNL1111111111 -0.3735 32 C -3.1579 1.3337 2.0234 C.ar 1 UNL1111111111 -0.0456 33 C -3.1283 2.7221 2.0815 C.ar 1 UNL1111111111 -0.1579 34 C -3.4713 3.4393 0.9337 C.ar 1 UNL1111111111 0.1398 35 C -3.8426 2.7631 -0.2573 C.ar 1 UNL1111111111 -0.2060 36 C -3.8775 1.3760 -0.3028 C.ar 1 UNL1111111111 -0.0378 37 N -3.4812 4.8461 0.8419 N.ar 1 UNL1111111111 -0.3541 38 C -3.8284 5.2621 -0.3362 C.ar 1 UNL1111111111 -0.0012 39 S -4.1996 3.9441 -1.5076 S.2 1 UNL1111111111 0.1157 40 H 5.4267 -0.2381 -0.4554 H 1 UNL1111111111 0.1804 41 H 7.5775 0.6957 -0.5716 H 1 UNL1111111111 0.3311 42 H 6.5009 3.3416 -2.6266 H 1 UNL1111111111 0.1739 43 H 4.1238 3.5891 -3.3694 H 1 UNL1111111111 0.1521 44 H 2.4196 1.9326 -2.6516 H 1 UNL1111111111 0.1639 45 H 2.0556 1.0456 0.3468 H 1 UNL1111111111 0.3147 46 H 1.4931 -1.8990 0.2694 H 1 UNL1111111111 0.1669 47 H 1.4813 0.0408 2.6967 H 1 UNL1111111111 0.1775 48 H 1.3539 -1.7045 2.7468 H 1 UNL1111111111 0.1688 49 H 3.6264 1.0145 2.8971 H 1 UNL1111111111 0.1517 50 H 6.0941 0.8591 2.8117 H 1 UNL1111111111 0.1496 51 H 7.1833 -1.2364 2.0403 H 1 UNL1111111111 0.1477 52 H 5.7927 -3.1792 1.3656 H 1 UNL1111111111 0.1508 53 H 3.3235 -3.0306 1.4556 H 1 UNL1111111111 0.1565 54 H -0.4768 0.3162 0.1000 H 1 UNL1111111111 0.1549 55 H -1.3287 -0.9222 2.3570 H 1 UNL1111111111 0.3711 56 H -0.4014 -2.2403 -0.7380 H 1 UNL1111111111 0.1652 57 H -1.0349 -2.6446 0.8840 H 1 UNL1111111111 0.1471 58 H -3.7939 -1.9366 -1.8505 H 1 UNL1111111111 0.1568 59 H -2.0974 -1.9197 -2.4002 H 1 UNL1111111111 0.1431 60 H -1.6989 -4.0862 -1.0496 H 1 UNL1111111111 0.1353 61 H -3.9539 -4.3108 -3.1389 H 1 UNL1111111111 0.1400 62 H -2.3242 -3.7969 -3.5840 H 1 UNL1111111111 0.1327 63 H -1.3796 -5.9447 -2.6139 H 1 UNL1111111111 0.1442 64 H -3.0188 -6.4796 -2.2260 H 1 UNL1111111111 0.1458 65 H -2.5414 -6.2501 -3.9103 H 1 UNL1111111111 0.1434 66 H -3.5096 -4.1413 0.5764 H 1 UNL1111111111 0.1503 67 H -4.7481 -3.8333 -0.6420 H 1 UNL1111111111 0.1709 68 H -3.9208 -5.3925 -0.5882 H 1 UNL1111111111 0.1417 69 H -2.8710 0.7625 2.9188 H 1 UNL1111111111 0.1900 70 H -2.8395 3.2503 2.9900 H 1 UNL1111111111 0.1815 71 H -4.1721 0.8610 -1.2234 H 1 UNL1111111111 0.1741 72 H -3.8987 6.3084 -0.6173 H 1 UNL1111111111 0.1985 @BOND 1 1 2 2 2 2 3 1 3 2 10 am 4 3 9 ar 5 3 4 ar 6 4 5 ar 7 4 40 1 8 5 7 ar 9 5 6 1 10 6 41 1 11 7 8 ar 12 7 42 1 13 8 9 ar 14 8 43 1 15 9 44 1 16 10 11 1 17 10 45 1 18 11 12 1 19 11 19 1 20 11 46 1 21 12 13 1 22 12 47 1 23 12 48 1 24 13 14 ar 25 13 18 ar 26 14 15 ar 27 14 49 1 28 15 16 ar 29 15 50 1 30 16 17 ar 31 16 51 1 32 17 18 ar 33 17 52 1 34 18 53 1 35 19 21 1 36 19 20 1 37 19 54 1 38 20 55 1 39 21 22 1 40 21 56 1 41 21 57 1 42 22 28 1 43 22 23 1 44 23 24 1 45 23 58 1 46 23 59 1 47 24 27 1 48 24 25 1 49 24 60 1 50 25 26 1 51 25 61 1 52 25 62 1 53 26 63 1 54 26 64 1 55 26 65 1 56 27 66 1 57 27 67 1 58 27 68 1 59 28 30 2 60 28 29 2 61 28 31 1 62 31 36 ar 63 31 32 ar 64 32 33 ar 65 32 69 1 66 33 34 ar 67 33 70 1 68 34 35 ar 69 34 37 ar 70 35 36 ar 71 35 39 ar 72 36 71 1 73 37 38 ar 74 38 39 ar 75 38 72 1