@MOLECULE ethyl 1-{(2s,3s)-3-[(3-{[(1r)-1-(4-fluorophenyl)ethyl]carbamoyl}-5-[methyl(methylsulfonyl)amino]benzoyl)amino]-2-hydroxy-4-phenylbutyl}-1h-pyrazole-4-carboxylate 86 89 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.3124 1.1873 -1.5198 C.3 1 UNL111111111 -0.4621 2 C 1.2356 -3.5692 3.3920 C.3 1 UNL111111111 -0.4756 3 C -6.1822 -2.4982 0.5366 C.3 1 UNL111111111 -0.2347 4 C -6.0070 -0.5517 -2.9469 C.3 1 UNL111111111 -0.7440 5 O -1.5793 -3.7902 2.1772 O.2 1 UNL111111111 -0.5299 6 O -1.8737 1.9687 -1.7936 O.2 1 UNL111111111 -0.5071 7 O 5.9341 0.5588 0.7340 O.2 1 UNL111111111 -0.5503 8 O -7.1227 -2.7862 -2.1271 O.2 1 UNL111111111 -0.8972 9 O -4.6764 -2.7953 -2.6887 O.2 1 UNL111111111 -0.8901 10 O 1.4200 3.0005 1.1059 O.3 1 UNL111111111 -0.5302 11 F 6.1893 -3.2939 -0.5192 F 1 UNL111111111 -0.1716 12 C -5.1914 3.8458 2.1472 C.ar 1 UNL111111111 -0.1582 13 C -4.1875 3.4541 3.0307 C.ar 1 UNL111111111 -0.1288 14 C -4.8602 4.5267 0.9765 C.ar 1 UNL111111111 -0.1346 15 C -2.8534 3.7280 2.7383 C.ar 1 UNL111111111 -0.1950 16 C -3.5275 4.7996 0.6794 C.ar 1 UNL111111111 -0.1740 17 C 4.2528 -4.5615 -0.1992 C.ar 1 UNL111111111 -0.2221 18 C 4.5451 -2.3771 0.8679 C.ar 1 UNL111111111 -0.2105 19 C 3.0033 -4.6756 0.4054 C.ar 1 UNL111111111 -0.1140 20 C 3.2923 -2.5130 1.4568 C.ar 1 UNL111111111 -0.1120 21 C 4.7177 2.5615 -2.1362 C.ar 1 UNL111111111 0.0134 22 C -1.4964 -0.6597 0.4243 C.ar 1 UNL111111111 -0.1435 23 C -3.2769 -2.2987 0.4680 C.ar 1 UNL111111111 -0.1360 24 C -3.6616 -0.1197 -0.5316 C.ar 1 UNL111111111 -0.1449 25 C 3.4664 1.7915 -0.4181 C.ar 1 UNL111111111 0.0236 26 C 8.2402 0.7702 -0.5262 C.3 1 UNL111111111 0.0099 27 C -1.0803 4.5916 1.1908 C.3 1 UNL111111111 -0.3292 28 C 1.2664 2.7077 -1.2940 C.3 1 UNL111111111 -0.1424 29 N 3.4465 2.9587 -2.3624 N.ar 1 UNL111111111 -0.2698 30 N 0.2467 -2.8456 1.2357 N.am 1 UNL111111111 -0.6008 31 N -1.1799 2.2664 0.3439 N.am 1 UNL111111111 -0.6206 32 O 7.0444 1.3846 -1.0361 O.3 1 UNL111111111 -0.4181 33 C -1.1078 -2.9316 1.4557 C.2 1 UNL111111111 0.5742 34 C -1.8344 1.5529 -0.6557 C.2 1 UNL111111111 0.5770 35 C 5.9232 1.1896 -0.2998 C.2 1 UNL111111111 0.6529 36 C 4.9982 -3.4096 0.0486 C.ar 1 UNL111111111 0.2043 37 C -2.5191 4.3877 1.5536 C.ar 1 UNL111111111 0.0090 38 C 4.7810 1.8158 -0.9173 C.ar 1 UNL111111111 -0.3165 39 C -1.9674 -1.9261 0.7611 C.ar 1 UNL111111111 -0.0931 40 C -2.3501 0.2258 -0.2314 C.ar 1 UNL111111111 -0.1133 41 C 2.5238 -3.6591 1.2331 C.ar 1 UNL111111111 -0.0982 42 C -4.1324 -1.3972 -0.1828 C.ar 1 UNL111111111 0.1933 43 C 1.1643 -3.8102 1.8770 C.3 1 UNL111111111 0.1258 44 C 0.8654 3.5511 -0.0597 C.3 1 UNL111111111 0.1062 45 C -0.6848 3.6207 0.0564 C.3 1 UNL111111111 0.0367 46 N -5.4894 -1.6946 -0.4853 N.pl3 1 UNL111111111 -0.7239 47 N 2.7021 2.4863 -1.3200 N.ar 1 UNL111111111 -0.0814 48 S -5.8393 -2.1300 -2.1663 S.O2 1 UNL111111111 2.3446 49 H 9.4097 2.2800 -1.5651 H 1 UNL111111111 0.1579 50 H 10.2875 0.7697 -1.2470 H 1 UNL111111111 0.1509 51 H 9.0687 0.8445 -2.5345 H 1 UNL111111111 0.1606 52 H 1.9903 -4.2140 3.8556 H 1 UNL111111111 0.1563 53 H 1.4793 -2.5317 3.6385 H 1 UNL111111111 0.1511 54 H 0.2672 -3.7981 3.8623 H 1 UNL111111111 0.1735 55 H -7.2740 -2.4731 0.3432 H 1 UNL111111111 0.1698 56 H -5.8715 -3.5569 0.5672 H 1 UNL111111111 0.1388 57 H -6.0159 -2.0573 1.5355 H 1 UNL111111111 0.1489 58 H -6.4705 0.1976 -2.2903 H 1 UNL111111111 0.1929 59 H -5.0387 -0.1459 -3.2788 H 1 UNL111111111 0.1996 60 H -6.6433 -0.6165 -3.8419 H 1 UNL111111111 0.1951 61 H 1.0248 2.1243 1.3018 H 1 UNL111111111 0.3168 62 H -6.2327 3.6252 2.3733 H 1 UNL111111111 0.1542 63 H -4.4454 2.9330 3.9517 H 1 UNL111111111 0.1548 64 H -5.6446 4.8449 0.2918 H 1 UNL111111111 0.1513 65 H -2.0756 3.4317 3.4389 H 1 UNL111111111 0.1537 66 H -3.2721 5.3252 -0.2388 H 1 UNL111111111 0.1556 67 H 4.6309 -5.3503 -0.8463 H 1 UNL111111111 0.1737 68 H 5.1550 -1.4855 1.0483 H 1 UNL111111111 0.2068 69 H 2.3995 -5.5654 0.2250 H 1 UNL111111111 0.1591 70 H 2.9184 -1.7214 2.1065 H 1 UNL111111111 0.1589 71 H 5.5278 2.7942 -2.8071 H 1 UNL111111111 0.1933 72 H -0.4782 -0.3577 0.6638 H 1 UNL111111111 0.1588 73 H -3.6230 -3.3007 0.7416 H 1 UNL111111111 0.1892 74 H -4.3162 0.6006 -1.0225 H 1 UNL111111111 0.1715 75 H 3.0904 1.3515 0.4881 H 1 UNL111111111 0.1918 76 H 8.0821 -0.3226 -0.4922 H 1 UNL111111111 0.1377 77 H 8.4238 1.1480 0.4948 H 1 UNL111111111 0.1342 78 H -0.8973 5.6382 0.8718 H 1 UNL111111111 0.1675 79 H -0.4139 4.4438 2.0690 H 1 UNL111111111 0.1762 80 H 0.7456 1.7191 -1.2963 H 1 UNL111111111 0.1755 81 H 0.9414 3.2226 -2.2342 H 1 UNL111111111 0.1928 82 H 0.6524 -2.1638 0.6170 H 1 UNL111111111 0.3176 83 H -1.3651 2.0499 1.3166 H 1 UNL111111111 0.3199 84 H 0.7508 -4.8456 1.7037 H 1 UNL111111111 0.1579 85 H 1.3228 4.5665 -0.0936 H 1 UNL111111111 0.1636 86 H -1.1161 3.9845 -0.9175 H 1 UNL111111111 0.1749 @BOND 1 1 26 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 43 1 6 2 52 1 7 2 53 1 8 2 54 1 9 3 46 1 10 3 55 1 11 3 56 1 12 3 57 1 13 4 48 1 14 4 58 1 15 4 59 1 16 4 60 1 17 5 33 2 18 6 34 2 19 7 35 2 20 8 48 2 21 9 48 2 22 10 44 1 23 10 61 1 24 11 36 1 25 12 13 ar 26 12 14 ar 27 12 62 1 28 13 15 ar 29 13 63 1 30 14 16 ar 31 14 64 1 32 15 37 ar 33 15 65 1 34 16 37 ar 35 16 66 1 36 17 19 ar 37 17 36 ar 38 17 67 1 39 18 20 ar 40 18 36 ar 41 18 68 1 42 19 41 ar 43 19 69 1 44 20 41 ar 45 20 70 1 46 21 29 ar 47 21 38 ar 48 21 71 1 49 22 39 ar 50 22 40 ar 51 22 72 1 52 23 39 ar 53 23 42 ar 54 23 73 1 55 24 40 ar 56 24 42 ar 57 24 74 1 58 25 38 ar 59 25 47 ar 60 25 75 1 61 26 32 1 62 26 76 1 63 26 77 1 64 27 37 1 65 27 45 1 66 27 78 1 67 27 79 1 68 28 44 1 69 28 47 1 70 28 80 1 71 28 81 1 72 29 47 ar 73 30 33 am 74 30 43 1 75 30 82 1 76 31 34 am 77 31 45 1 78 31 83 1 79 32 35 1 80 33 39 1 81 34 40 1 82 35 38 1 83 41 43 1 84 42 46 1 85 43 84 1 86 44 45 1 87 44 85 1 88 45 86 1 89 46 48 1