@MOLECULE nalpha-(4-{[1-(3,4-dichlorophenyl)-4-[2-(methylsulfanyl)ethyl]-3-(3-pyridinyl)-1h-pyrazol-5-yl]oxy}butanoyl)-l-phenylalaninamide 72 75 0 0 0 SMALL GASTEIGER @ATOM 1 CL -2.5844 -2.6432 0.1523 Cl 1 UNL111111111 -0.0205 2 CL -1.8806 -5.2716 -1.4347 Cl 1 UNL111111111 -0.0376 3 S 4.7283 4.4166 -0.4249 S.3 1 UNL111111111 -0.0092 4 O 0.9469 0.5921 -0.1674 O.3 1 UNL111111111 -0.3337 5 O -3.3732 1.6406 -2.1303 O.2 1 UNL111111111 -0.5311 6 O -5.0787 4.6478 -0.2887 O.2 1 UNL111111111 -0.5247 7 N 2.3123 -1.3272 -0.1906 N.ar 1 UNL111111111 -0.1529 8 N 3.6043 -1.6981 0.0488 N.ar 1 UNL111111111 -0.2326 9 N -3.8654 2.1943 0.0087 N.am 1 UNL111111111 -0.6040 10 N -6.6938 3.7952 -1.6066 N.am 1 UNL111111111 -0.6842 11 N 7.9516 -1.1358 -0.0991 N.ar 1 UNL111111111 -0.3687 12 C 3.4179 0.5759 0.3147 C.ar 1 UNL111111111 -0.2057 13 C 2.1671 0.0571 -0.0193 C.ar 1 UNL111111111 0.2529 14 C 3.7673 1.9837 0.5851 C.3 1 UNL111111111 -0.2343 15 C 4.2923 -0.5657 0.3442 C.ar 1 UNL111111111 0.0648 16 C -0.5872 1.5036 -1.6985 C.3 1 UNL111111111 -0.2668 17 C -5.2988 2.2417 -0.2386 C.3 1 UNL111111111 0.0294 18 C 0.8609 1.5800 -1.2247 C.3 1 UNL111111111 -0.0365 19 C -1.5312 1.9024 -0.5656 C.3 1 UNL111111111 -0.3473 20 C -6.0771 1.9691 1.0695 C.3 1 UNL111111111 -0.3177 21 C 4.2158 2.6781 -0.7035 C.3 1 UNL111111111 -0.3146 22 C 1.3097 -2.2950 -0.4400 C.ar 1 UNL111111111 0.1906 23 C -2.9750 1.9019 -1.0164 C.2 1 UNL111111111 0.6005 24 C 5.7166 -0.5924 0.6296 C.ar 1 UNL111111111 -0.0874 25 C -5.7877 0.5970 1.5993 C.ar 1 UNL111111111 0.0208 26 C -5.6555 3.6678 -0.7082 C.2 1 UNL111111111 0.5496 27 C -0.0067 -2.0507 -0.0248 C.ar 1 UNL111111111 -0.1982 28 C 1.6392 -3.4813 -1.1167 C.ar 1 UNL111111111 -0.1524 29 C 6.2169 -0.1319 1.8495 C.ar 1 UNL111111111 -0.0759 30 C 6.6260 -1.1022 -0.3175 C.ar 1 UNL111111111 0.0720 31 C -6.5611 -0.4899 1.1873 C.ar 1 UNL111111111 -0.1732 32 C -4.7453 0.3994 2.5078 C.ar 1 UNL111111111 -0.1679 33 C -0.9903 -2.9801 -0.3424 C.ar 1 UNL111111111 0.0089 34 C 0.6407 -4.4020 -1.4151 C.ar 1 UNL111111111 -0.1294 35 C 7.5901 -0.1723 2.0800 C.ar 1 UNL111111111 -0.2415 36 C -6.2911 -1.7649 1.6806 C.ar 1 UNL111111111 -0.1324 37 C -4.4703 -0.8787 2.9891 C.ar 1 UNL111111111 -0.1321 38 C -0.6735 -4.1404 -1.0356 C.ar 1 UNL111111111 -0.0298 39 C -5.2435 -1.9629 2.5788 C.ar 1 UNL111111111 -0.1574 40 C 8.4263 -0.6752 1.0746 C.ar 1 UNL111111111 0.0572 41 C 6.3757 4.2460 0.3314 C.3 1 UNL111111111 -0.4969 42 H 4.5723 2.0315 1.3525 H 1 UNL111111111 0.1550 43 H 2.9043 2.5174 1.0431 H 1 UNL111111111 0.1629 44 H -0.8350 0.4813 -2.0593 H 1 UNL111111111 0.1714 45 H -0.7348 2.1633 -2.5801 H 1 UNL111111111 0.1699 46 H -5.5607 1.4800 -1.0244 H 1 UNL111111111 0.1819 47 H 1.5766 1.3554 -2.0319 H 1 UNL111111111 0.1336 48 H 1.1067 2.5497 -0.7541 H 1 UNL111111111 0.1411 49 H -1.2603 2.9057 -0.1754 H 1 UNL111111111 0.1680 50 H -1.4081 1.1979 0.2889 H 1 UNL111111111 0.1800 51 H -7.1641 2.0988 0.8868 H 1 UNL111111111 0.1632 52 H -5.8253 2.7436 1.8270 H 1 UNL111111111 0.1685 53 H 5.0343 2.1134 -1.1819 H 1 UNL111111111 0.1609 54 H 3.3926 2.7123 -1.4422 H 1 UNL111111111 0.1586 55 H -3.5533 2.5698 0.8886 H 1 UNL111111111 0.3171 56 H -0.2575 -1.1507 0.5385 H 1 UNL111111111 0.2009 57 H 2.6786 -3.6728 -1.4013 H 1 UNL111111111 0.1975 58 H 5.5360 0.2387 2.6165 H 1 UNL111111111 0.1643 59 H 6.2831 -1.5043 -1.2768 H 1 UNL111111111 0.1821 60 H -7.3714 -0.3448 0.4790 H 1 UNL111111111 0.1490 61 H -4.1432 1.2412 2.8412 H 1 UNL111111111 0.1465 62 H 0.8914 -5.3209 -1.9511 H 1 UNL111111111 0.1797 63 H 8.0067 0.1705 3.0220 H 1 UNL111111111 0.1668 64 H -6.8994 -2.6089 1.3612 H 1 UNL111111111 0.1484 65 H -3.6498 -1.0310 3.6881 H 1 UNL111111111 0.1500 66 H -7.1436 3.0163 -2.0320 H 1 UNL111111111 0.3051 67 H -6.9363 4.7016 -1.9580 H 1 UNL111111111 0.3117 68 H -5.0289 -2.9606 2.9567 H 1 UNL111111111 0.1527 69 H 9.5144 -0.7180 1.1959 H 1 UNL111111111 0.1691 70 H 6.3295 3.7661 1.3139 H 1 UNL111111111 0.1603 71 H 7.0655 3.6775 -0.2984 H 1 UNL111111111 0.1630 72 H 6.7941 5.2514 0.4682 H 1 UNL111111111 0.1706 @BOND 1 1 33 1 2 2 38 1 3 3 21 1 4 3 41 1 5 4 13 1 6 4 18 1 7 5 23 2 8 6 26 2 9 7 8 ar 10 7 13 ar 11 7 22 1 12 8 15 ar 13 9 17 1 14 9 23 am 15 9 55 1 16 10 26 am 17 10 66 1 18 10 67 1 19 11 30 ar 20 11 40 ar 21 12 13 ar 22 12 14 1 23 12 15 ar 24 14 21 1 25 14 42 1 26 14 43 1 27 15 24 1 28 16 18 1 29 16 19 1 30 16 44 1 31 16 45 1 32 17 20 1 33 17 26 1 34 17 46 1 35 18 47 1 36 18 48 1 37 19 23 1 38 19 49 1 39 19 50 1 40 20 25 1 41 20 51 1 42 20 52 1 43 21 53 1 44 21 54 1 45 22 27 ar 46 22 28 ar 47 24 29 ar 48 24 30 ar 49 25 31 ar 50 25 32 ar 51 27 33 ar 52 27 56 1 53 28 34 ar 54 28 57 1 55 29 35 ar 56 29 58 1 57 30 59 1 58 31 36 ar 59 31 60 1 60 32 37 ar 61 32 61 1 62 33 38 ar 63 34 38 ar 64 34 62 1 65 35 40 ar 66 35 63 1 67 36 39 ar 68 36 64 1 69 37 39 ar 70 37 65 1 71 39 68 1 72 40 69 1 73 41 70 1 74 41 71 1 75 41 72 1