@MOLECULE 4-(benzyloxy)-n-[(2s,3r)-3-hydroxy-1-{[(2s)-1-{[(3-methyl-2-thienyl)methyl]amino}-1-oxo-4-phenyl-2-butanyl]amino}-1-oxo-2-butanyl]benzamide 80 83 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3121 -1.4392 0.4145 C.ar 1 UNL11111111111 -0.2162 2 C -1.9818 -1.9778 0.7703 C.2 1 UNL11111111111 0.6199 3 O -1.7527 -2.5561 1.8215 O.2 1 UNL11111111111 -0.5685 4 C -4.4377 -2.2024 0.7546 C.ar 1 UNL11111111111 -0.0151 5 C -5.7087 -1.7171 0.4991 C.ar 1 UNL11111111111 -0.2675 6 C -3.4598 -0.1869 -0.1782 C.ar 1 UNL11111111111 -0.0351 7 C -4.7289 0.3254 -0.4329 C.ar 1 UNL11111111111 -0.3176 8 C -5.8420 -0.4447 -0.0871 C.ar 1 UNL11111111111 0.2870 9 O -7.1342 -0.0862 -0.2695 O.3 1 UNL11111111111 -0.3245 10 C -7.3884 1.2470 -0.7350 C.3 1 UNL11111111111 -0.0608 11 C -8.8827 1.3573 -0.7205 C.ar 1 UNL11111111111 -0.0311 12 C -9.6570 0.3142 -1.2292 C.ar 1 UNL11111111111 -0.1315 13 C -11.0464 0.4176 -1.2226 C.ar 1 UNL11111111111 -0.1474 14 C -11.6589 1.5620 -0.7147 C.ar 1 UNL11111111111 -0.1441 15 C -10.8822 2.6024 -0.2064 C.ar 1 UNL11111111111 -0.1452 16 C -9.4930 2.5006 -0.2037 C.ar 1 UNL11111111111 -0.1566 17 N -0.9537 -1.7376 -0.1219 N.am 1 UNL11111111111 -0.5843 18 C 0.3981 -2.1694 0.2244 C.3 1 UNL11111111111 -0.0642 19 C 1.3590 -1.3152 -0.6096 C.2 1 UNL11111111111 0.5671 20 O 1.0891 -0.9717 -1.7462 O.2 1 UNL11111111111 -0.5613 21 C 0.6263 -3.6787 -0.1099 C.3 1 UNL11111111111 0.1732 22 O -0.4527 -4.4397 0.3559 O.3 1 UNL11111111111 -0.5679 23 C 1.9191 -4.1786 0.5280 C.3 1 UNL11111111111 -0.5118 24 N 2.5434 -0.9682 -0.0134 N.am 1 UNL11111111111 -0.5691 25 C 3.5176 -0.1569 -0.7383 C.3 1 UNL11111111111 0.0112 26 C 4.9104 -0.7247 -0.4012 C.2 1 UNL11111111111 0.5494 27 O 5.1390 -1.2635 0.6630 O.2 1 UNL11111111111 -0.5419 28 C 3.5119 1.3160 -0.2769 C.3 1 UNL11111111111 -0.2944 29 C 2.2078 2.0334 -0.6607 C.3 1 UNL11111111111 -0.2860 30 C 1.2901 2.1663 0.5180 C.ar 1 UNL11111111111 0.0264 31 C 0.0702 1.4893 0.5429 C.ar 1 UNL11111111111 -0.1852 32 C 1.6569 2.9705 1.6006 C.ar 1 UNL11111111111 -0.1898 33 C -0.7656 1.5943 1.6526 C.ar 1 UNL11111111111 -0.1326 34 C 0.8167 3.0794 2.7053 C.ar 1 UNL11111111111 -0.1374 35 C -0.3933 2.3873 2.7356 C.ar 1 UNL11111111111 -0.1614 36 C 9.2002 2.5516 -0.6537 C.ar 1 UNL11111111111 -0.2558 37 C 8.9831 2.0468 0.5911 C.ar 1 UNL11111111111 -0.1947 38 C 8.2934 0.7778 0.5877 C.ar 1 UNL11111111111 0.0467 39 C 7.9680 0.0742 1.8464 C.3 1 UNL11111111111 -0.4597 40 S 8.5723 1.4789 -1.8700 S.2 1 UNL11111111111 0.1810 41 C 8.0027 0.3352 -0.6740 C.ar 1 UNL11111111111 -0.2428 42 C 7.2740 -0.8993 -1.0602 C.3 1 UNL11111111111 -0.0459 43 N 5.8699 -0.5933 -1.3785 N.am 1 UNL11111111111 -0.5844 44 H -4.3020 -3.1782 1.2309 H 1 UNL11111111111 0.1712 45 H -6.5987 -2.2890 0.7514 H 1 UNL11111111111 0.1781 46 H -2.5817 0.4099 -0.4371 H 1 UNL11111111111 0.1576 47 H -4.8326 1.3028 -0.8896 H 1 UNL11111111111 0.1658 48 H -6.8968 1.9696 -0.0572 H 1 UNL11111111111 0.1418 49 H -6.9823 1.3534 -1.7599 H 1 UNL11111111111 0.1431 50 H -9.1743 -0.5810 -1.6214 H 1 UNL11111111111 0.1641 51 H -11.6531 -0.3966 -1.6146 H 1 UNL11111111111 0.1522 52 H -12.7440 1.6428 -0.7125 H 1 UNL11111111111 0.1504 53 H -11.3617 3.4940 0.1927 H 1 UNL11111111111 0.1504 54 H -8.8912 3.3102 0.2035 H 1 UNL11111111111 0.1517 55 H -1.1102 -1.4582 -1.0824 H 1 UNL11111111111 0.3347 56 H 0.5528 -2.0094 1.3286 H 1 UNL11111111111 0.1852 57 H 0.6029 -3.8564 -1.2097 H 1 UNL11111111111 0.1477 58 H -0.7875 -4.1115 1.2235 H 1 UNL11111111111 0.3523 59 H 1.9396 -4.0091 1.6101 H 1 UNL11111111111 0.1581 60 H 2.0106 -5.2648 0.3829 H 1 UNL11111111111 0.1705 61 H 2.8084 -3.7148 0.0890 H 1 UNL11111111111 0.1594 62 H 2.7852 -1.2157 0.9398 H 1 UNL11111111111 0.3387 63 H 3.3035 -0.2181 -1.8418 H 1 UNL11111111111 0.1848 64 H 3.6708 1.3643 0.8208 H 1 UNL11111111111 0.1682 65 H 4.3764 1.8455 -0.7212 H 1 UNL11111111111 0.1469 66 H 1.7043 1.4938 -1.4939 H 1 UNL11111111111 0.1721 67 H 2.4353 3.0391 -1.0703 H 1 UNL11111111111 0.1494 68 H -0.2228 0.8705 -0.3044 H 1 UNL11111111111 0.1597 69 H 2.6004 3.5104 1.5815 H 1 UNL11111111111 0.1499 70 H -1.7085 1.0489 1.6801 H 1 UNL11111111111 0.1537 71 H 1.1066 3.7042 3.5476 H 1 UNL11111111111 0.1457 72 H -1.0441 2.4643 3.6035 H 1 UNL11111111111 0.1510 73 H 9.6884 3.4752 -0.9094 H 1 UNL11111111111 0.1770 74 H 9.2826 2.5215 1.5138 H 1 UNL11111111111 0.1682 75 H 7.8611 0.7610 2.6976 H 1 UNL11111111111 0.1619 76 H 7.0190 -0.4909 1.7767 H 1 UNL11111111111 0.1909 77 H 8.7514 -0.6533 2.1114 H 1 UNL11111111111 0.1662 78 H 7.7342 -1.4085 -1.9418 H 1 UNL11111111111 0.1537 79 H 7.3065 -1.6532 -0.2270 H 1 UNL11111111111 0.1850 80 H 5.7036 -0.0591 -2.2159 H 1 UNL11111111111 0.3127 @BOND 1 1 4 ar 2 1 6 ar 3 2 1 1 4 3 2 2 5 4 5 ar 6 4 44 1 7 5 8 ar 8 5 45 1 9 6 7 ar 10 6 46 1 11 7 8 ar 12 7 47 1 13 8 9 1 14 9 10 1 15 10 11 1 16 10 48 1 17 10 49 1 18 11 16 ar 19 11 12 ar 20 12 13 ar 21 12 50 1 22 13 14 ar 23 13 51 1 24 14 52 1 25 15 14 ar 26 15 53 1 27 16 15 ar 28 16 54 1 29 17 2 am 30 17 55 1 31 18 17 1 32 18 56 1 33 19 18 1 34 20 19 2 35 21 18 1 36 21 22 1 37 21 57 1 38 22 58 1 39 23 21 1 40 23 59 1 41 23 60 1 42 23 61 1 43 24 19 am 44 24 62 1 45 25 24 1 46 25 63 1 47 26 25 1 48 27 26 2 49 28 25 1 50 28 29 1 51 28 64 1 52 28 65 1 53 29 30 1 54 29 66 1 55 29 67 1 56 30 32 ar 57 31 30 ar 58 31 33 ar 59 31 68 1 60 32 34 ar 61 32 69 1 62 33 35 ar 63 33 70 1 64 34 71 1 65 35 34 ar 66 35 72 1 67 36 40 ar 68 36 73 1 69 37 36 ar 70 37 74 1 71 38 37 ar 72 38 41 ar 73 39 38 1 74 39 75 1 75 39 76 1 76 39 77 1 77 41 40 ar 78 42 41 1 79 42 43 1 80 42 78 1 81 42 79 1 82 43 26 am 83 43 80 1