@MOLECULE (4r)-n-[(1s,2r)-2-hydroxy-2,3-dihydro-1h-inden-1-yl]-3-[(2s,3s)-2-hydroxy-3-({n-[(5-isoquinolinyloxy)acetyl]-3-(methylsulfonyl)-l-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide 101 106 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.5161 1.7649 2.8231 C.ar 1 UNL1111111111 0.0096 2 C -4.1428 0.4445 2.7139 C.ar 1 UNL1111111111 -0.1971 3 C -2.7750 0.1363 2.5024 C.ar 1 UNL1111111111 -0.0380 4 C -1.8376 1.1878 2.4289 C.ar 1 UNL1111111111 -0.0643 5 C -2.3388 2.5234 2.5618 C.ar 1 UNL1111111111 0.0496 6 C -2.2914 -1.1944 2.3181 C.ar 1 UNL1111111111 0.1723 7 C -0.9639 -1.4635 2.1116 C.ar 1 UNL1111111111 -0.2428 8 C -0.0429 -0.3900 2.0630 C.ar 1 UNL1111111111 -0.0918 9 C -0.4658 0.9068 2.2083 C.ar 1 UNL1111111111 -0.1693 10 C -3.2162 -3.1788 1.4230 C.3 1 UNL1111111111 -0.1236 11 C -3.2855 -2.6270 0.0058 C.2 1 UNL1111111111 0.5681 12 N -3.6175 2.7986 2.7445 N.ar 1 UNL1111111111 -0.3739 13 O -3.2757 -2.1520 2.3988 O.3 1 UNL1111111111 -0.3267 14 O -2.8117 -3.2318 -0.9424 O.2 1 UNL1111111111 -0.5912 15 C -2.3593 -0.1060 -1.5477 C.2 1 UNL1111111111 0.5543 16 O -2.1129 1.0757 -1.3771 O.2 1 UNL1111111111 -0.6048 17 C -3.8066 -0.6657 -1.4006 C.3 1 UNL1111111111 0.0595 18 C -4.7550 0.5378 -1.4176 C.3 1 UNL1111111111 -0.6321 19 S -6.4116 0.2195 -0.7953 S.O2 1 UNL1111111111 2.2555 20 O -6.2431 -0.1773 0.5944 O.2 1 UNL1111111111 -0.9488 21 C -7.1935 1.8159 -0.7991 C.3 1 UNL1111111111 -0.7608 22 O -7.1089 -0.6260 -1.7339 O.2 1 UNL1111111111 -0.8992 23 N -3.8623 -1.3930 -0.1336 N.am 1 UNL1111111111 -0.5896 24 C 1.5442 1.2243 -2.4960 C.2 1 UNL1111111111 0.5302 25 N -1.3955 -1.0091 -1.8838 N.am 1 UNL1111111111 -0.5683 26 O 2.6538 0.8685 -2.8572 O.2 1 UNL1111111111 -0.5617 27 C 0.3074 0.4489 -2.9498 C.3 1 UNL1111111111 0.0462 28 C 0.9184 -2.7583 -0.8861 C.ar 1 UNL1111111111 0.0030 29 C 0.8972 -1.8741 -2.0944 C.3 1 UNL1111111111 -0.3129 30 C 1.0156 -4.4240 1.3533 C.ar 1 UNL1111111111 -0.1657 31 C 0.0219 -0.6289 -1.8569 C.3 1 UNL1111111111 0.0589 32 O 0.5498 -0.1424 -4.1941 O.3 1 UNL1111111111 -0.5160 33 C 0.0921 -3.8807 -0.8124 C.ar 1 UNL1111111111 -0.1506 34 C 1.7793 -2.4622 0.1728 C.ar 1 UNL1111111111 -0.1618 35 C 0.1392 -4.7084 0.3078 C.ar 1 UNL1111111111 -0.1533 36 C 1.8357 -3.2984 1.2844 C.ar 1 UNL1111111111 -0.1460 37 C 2.9397 1.6034 0.0513 C.2 1 UNL1111111111 0.5667 38 N 1.4101 2.3358 -1.6816 N.am 1 UNL1111111111 -0.4646 39 O 2.0753 0.8682 0.4908 O.2 1 UNL1111111111 -0.5635 40 C 2.6094 2.7464 -0.9301 C.3 1 UNL1111111111 -0.0294 41 C 2.3443 4.0946 -0.2182 C.3 1 UNL1111111111 0.0574 42 C 0.1495 2.6830 -1.0288 C.3 1 UNL1111111111 -0.1179 43 C 2.9217 5.2390 -1.0408 C.3 1 UNL1111111111 -0.4720 44 C 2.8872 4.1331 1.2010 C.3 1 UNL1111111111 -0.4756 45 S 0.4840 4.2705 -0.1594 S.3 1 UNL1111111111 -0.0535 46 N 4.2624 1.3997 0.3523 N.am 1 UNL1111111111 -0.5718 47 O 6.6950 1.4562 1.5150 O.3 1 UNL1111111111 -0.5556 48 C 4.6390 0.2110 1.1014 C.3 1 UNL1111111111 0.0253 49 C 5.1430 -0.9197 0.2356 C.ar 1 UNL1111111111 -0.0853 50 C 4.6881 -1.3310 -1.0017 C.ar 1 UNL1111111111 -0.1245 51 C 5.2762 -2.4608 -1.5830 C.ar 1 UNL1111111111 -0.1501 52 C 5.8526 0.4778 2.0662 C.3 1 UNL1111111111 0.1437 53 C 6.2066 -1.5800 0.8776 C.ar 1 UNL1111111111 -0.0143 54 C 6.7841 -2.6988 0.3070 C.ar 1 UNL1111111111 -0.1741 55 C 6.2999 -3.1416 -0.9310 C.ar 1 UNL1111111111 -0.1325 56 C 6.5781 -0.8892 2.1544 C.3 1 UNL1111111111 -0.3567 57 H -5.5552 2.0698 2.9790 H 1 UNL1111111111 0.1711 58 H -4.8845 -0.3567 2.7721 H 1 UNL1111111111 0.1958 59 H -1.6494 3.3760 2.5055 H 1 UNL1111111111 0.1792 60 H -0.5981 -2.4804 1.9667 H 1 UNL1111111111 0.1829 61 H 1.0143 -0.6140 1.8903 H 1 UNL1111111111 0.1813 62 H 0.2458 1.7309 2.1464 H 1 UNL1111111111 0.1742 63 H -4.1128 -3.7871 1.6665 H 1 UNL1111111111 0.1846 64 H -2.3056 -3.7966 1.5502 H 1 UNL1111111111 0.1681 65 H -4.0300 -1.3707 -2.2515 H 1 UNL1111111111 0.1826 66 H -4.2964 1.3677 -0.8226 H 1 UNL1111111111 0.2148 67 H -4.7957 0.9356 -2.4522 H 1 UNL1111111111 0.1911 68 H -7.2835 2.2437 -1.8035 H 1 UNL1111111111 0.1817 69 H -8.2175 1.7500 -0.4015 H 1 UNL1111111111 0.1934 70 H -6.6697 2.5430 -0.1646 H 1 UNL1111111111 0.1906 71 H -4.3173 -0.9264 0.6608 H 1 UNL1111111111 0.3671 72 H -1.6121 -2.0053 -1.9556 H 1 UNL1111111111 0.3522 73 H -0.5798 1.0975 -3.1402 H 1 UNL1111111111 0.1858 74 H 0.5442 -2.4217 -2.9948 H 1 UNL1111111111 0.1723 75 H 1.9326 -1.5503 -2.3465 H 1 UNL1111111111 0.1728 76 H 1.0619 -5.0788 2.2194 H 1 UNL1111111111 0.1450 77 H 0.2573 -0.1916 -0.8392 H 1 UNL1111111111 0.1779 78 H 1.5065 -0.3786 -4.2892 H 1 UNL1111111111 0.3350 79 H -0.5998 -4.1135 -1.6223 H 1 UNL1111111111 0.1633 80 H 2.4062 -1.5695 0.1313 H 1 UNL1111111111 0.1682 81 H -0.5060 -5.5830 0.3585 H 1 UNL1111111111 0.1481 82 H 2.5219 -3.0739 2.0975 H 1 UNL1111111111 0.1450 83 H 3.4516 2.8540 -1.6730 H 1 UNL1111111111 0.1897 84 H -0.1841 1.9075 -0.2957 H 1 UNL1111111111 0.1896 85 H -0.6628 2.8219 -1.7765 H 1 UNL1111111111 0.1838 86 H 2.5646 5.2279 -2.0816 H 1 UNL1111111111 0.1694 87 H 2.6609 6.2230 -0.6276 H 1 UNL1111111111 0.1625 88 H 4.0184 5.1982 -1.0759 H 1 UNL1111111111 0.1524 89 H 3.9795 4.0171 1.2226 H 1 UNL1111111111 0.1567 90 H 2.6735 5.0905 1.6975 H 1 UNL1111111111 0.1636 91 H 2.4659 3.3457 1.8454 H 1 UNL1111111111 0.1743 92 H 5.0101 1.9900 0.0271 H 1 UNL1111111111 0.3245 93 H 7.1926 1.1042 0.7461 H 1 UNL1111111111 0.3255 94 H 3.7561 -0.1485 1.7057 H 1 UNL1111111111 0.1873 95 H 3.8987 -0.7841 -1.5226 H 1 UNL1111111111 0.1787 96 H 4.9246 -2.8070 -2.5539 H 1 UNL1111111111 0.1575 97 H 5.5555 0.9115 3.0372 H 1 UNL1111111111 0.1499 98 H 7.5966 -3.2247 0.7992 H 1 UNL1111111111 0.1532 99 H 6.7382 -4.0271 -1.3889 H 1 UNL1111111111 0.1512 100 H 6.2495 -1.4649 3.0386 H 1 UNL1111111111 0.1693 101 H 7.6682 -0.7565 2.2701 H 1 UNL1111111111 0.1686 @BOND 1 1 57 1 2 2 1 ar 3 2 58 1 4 3 2 ar 5 3 4 ar 6 4 9 ar 7 4 5 ar 8 5 12 ar 9 5 59 1 10 6 7 ar 11 6 3 ar 12 7 60 1 13 8 7 ar 14 8 61 1 15 9 8 ar 16 9 62 1 17 10 13 1 18 10 63 1 19 10 64 1 20 11 14 2 21 11 10 1 22 12 1 ar 23 13 6 1 24 15 17 1 25 15 16 2 26 17 18 1 27 17 23 1 28 17 65 1 29 18 19 1 30 18 66 1 31 18 67 1 32 19 22 2 33 19 20 2 34 19 21 1 35 21 68 1 36 21 69 1 37 21 70 1 38 23 11 am 39 23 71 1 40 24 27 1 41 24 26 2 42 25 15 am 43 25 72 1 44 27 32 1 45 27 31 1 46 27 73 1 47 28 33 ar 48 28 34 ar 49 29 28 1 50 29 74 1 51 29 75 1 52 30 36 ar 53 30 76 1 54 31 25 1 55 31 29 1 56 31 77 1 57 32 78 1 58 33 35 ar 59 33 79 1 60 34 80 1 61 35 30 ar 62 35 81 1 63 36 34 ar 64 36 82 1 65 37 40 1 66 37 46 am 67 38 24 am 68 39 37 2 69 40 41 1 70 40 38 1 71 40 83 1 72 41 43 1 73 41 45 1 74 41 44 1 75 42 38 1 76 42 84 1 77 42 85 1 78 43 86 1 79 43 87 1 80 43 88 1 81 44 89 1 82 44 90 1 83 44 91 1 84 45 42 1 85 46 48 1 86 46 92 1 87 47 93 1 88 48 52 1 89 48 49 1 90 48 94 1 91 49 50 ar 92 49 53 ar 93 50 51 ar 94 50 95 1 95 51 55 ar 96 51 96 1 97 52 47 1 98 52 97 1 99 53 56 1 100 54 53 ar 101 54 98 1 102 55 54 ar 103 55 99 1 104 56 52 1 105 56 100 1 106 56 101 1