@MOLECULE 3-methyl-n-{[(2-methyl-2-propanyl)oxy]carbonyl}-l-valyl-(4r)-n-{(1r,2s)-1-[(cyclopropylsulfonyl)carbamoyl]-2-vinylcyclopropyl}-4-[(6-methoxy-1-isoquinolinyl)oxy]-l-prolinamide 97 101 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2452 -1.0973 -1.1625 C.3 1 UNL1111111111 0.0117 2 C 1.6486 -1.7265 -1.1931 C.3 1 UNL1111111111 -0.3239 3 C 2.3596 -1.0698 0.0027 C.3 1 UNL1111111111 0.1311 4 C -0.6531 -1.9669 -0.2587 C.2 1 UNL1111111111 0.5524 5 C 4.6421 -0.7338 0.5329 C.ar 1 UNL1111111111 0.4293 6 C 5.2257 -0.2989 2.7242 C.ar 1 UNL1111111111 0.1181 7 C 6.5633 -0.4670 2.4562 C.ar 1 UNL1111111111 -0.3229 8 C 6.9845 -0.7722 1.1287 C.ar 1 UNL1111111111 0.1552 9 C 6.0025 -0.8851 0.1110 C.ar 1 UNL1111111111 -0.2274 10 C -2.5636 -3.5004 -0.1756 C.3 1 UNL1111111111 0.0456 11 C -3.9311 -2.8686 -0.0335 C.2 1 UNL1111111111 0.6201 12 C -3.6336 -5.8955 -0.4494 C.2 1 UNL1111111111 -0.1174 13 C -3.5949 -7.0853 -1.0526 C.2 1 UNL1111111111 -0.3248 14 N -4.1925 -1.6698 -0.6714 N.am 1 UNL1111111111 -0.8825 15 C -6.4232 -0.9523 0.8296 C.3 1 UNL1111111111 -0.4938 16 C 8.3378 -0.9669 0.7937 C.ar 1 UNL1111111111 -0.3258 17 C 8.6752 -1.2461 -0.5221 C.ar 1 UNL1111111111 0.3000 18 C 7.7029 -1.3253 -1.5493 C.ar 1 UNL1111111111 -0.3117 19 C 6.3797 -1.1502 -1.2233 C.ar 1 UNL1111111111 -0.0122 20 C -0.7359 0.9258 -0.2077 C.2 1 UNL1111111111 0.5782 21 C 1.6959 0.3150 0.1817 C.3 1 UNL1111111111 -0.1052 22 N 0.4133 0.2283 -0.5421 N.am 1 UNL1111111111 -0.4811 23 O 3.7169 -0.9243 -0.4311 O.3 1 UNL1111111111 -0.3509 24 O -0.5095 -2.0145 0.9421 O.2 1 UNL1111111111 -0.5142 25 N -1.6108 -2.7150 -0.9126 N.am 1 UNL1111111111 -0.5898 26 N 4.2516 -0.4435 1.7681 N.ar 1 UNL1111111111 -0.5159 27 C -2.4430 -5.0354 -0.3461 C.3 1 UNL1111111111 -0.1553 28 C -2.0897 -4.3844 0.9680 C.3 1 UNL1111111111 -0.2762 29 O -4.7932 -3.4003 0.6389 O.2 1 UNL1111111111 -0.5524 30 S -5.8333 -1.0242 -0.8243 S.O2 1 UNL1111111111 2.3855 31 O -5.6125 0.3057 -1.3313 O.2 1 UNL1111111111 -0.8946 32 O -6.5966 -1.9796 -1.5788 O.2 1 UNL1111111111 -0.8669 33 C -7.4684 0.0598 1.2462 C.3 1 UNL1111111111 -0.2733 34 C -6.0584 0.1939 1.7483 C.3 1 UNL1111111111 -0.2658 35 O -1.8011 0.5263 -0.6406 O.2 1 UNL1111111111 -0.5694 36 C -0.5967 2.2339 0.5850 C.3 1 UNL1111111111 -0.0061 37 C -1.3112 2.1078 1.9760 C.3 1 UNL1111111111 0.1076 38 C -2.8191 1.9009 1.8170 C.3 1 UNL1111111111 -0.4710 39 C -0.7046 0.9205 2.7313 C.3 1 UNL1111111111 -0.4858 40 C -1.0477 3.3998 2.7630 C.3 1 UNL1111111111 -0.4653 41 N -1.1742 3.2732 -0.2624 N.am 1 UNL1111111111 -0.5912 42 C -0.5544 4.5058 -0.2977 C.2 1 UNL1111111111 0.7464 43 O 0.5415 4.7423 0.1694 O.2 1 UNL1111111111 -0.5836 44 O -1.3564 5.3832 -0.9486 O.3 1 UNL1111111111 -0.4733 45 C -0.8918 6.7416 -1.1463 C.3 1 UNL1111111111 0.3858 46 C 0.3722 6.7246 -1.9969 C.3 1 UNL1111111111 -0.5121 47 C -2.0858 7.3384 -1.8989 C.3 1 UNL1111111111 -0.4839 48 C -0.6846 7.4072 0.2090 C.3 1 UNL1111111111 -0.5135 49 O 10.0059 -1.4289 -0.7048 O.3 1 UNL1111111111 -0.3013 50 C 10.4620 -1.6807 -2.0274 C.3 1 UNL1111111111 -0.2054 51 H -0.1926 -0.9616 -2.1816 H 1 UNL1111111111 0.1701 52 H 1.6306 -2.8247 -1.1157 H 1 UNL1111111111 0.1628 53 H 2.1754 -1.4887 -2.1380 H 1 UNL1111111111 0.1769 54 H 2.3144 -1.6863 0.9263 H 1 UNL1111111111 0.1693 55 H 4.8411 -0.0489 3.7202 H 1 UNL1111111111 0.1715 56 H 7.3105 -0.3704 3.2369 H 1 UNL1111111111 0.1754 57 H -4.5508 -5.5140 0.0128 H 1 UNL1111111111 0.1831 58 H -4.4536 -7.7359 -1.1282 H 1 UNL1111111111 0.1504 59 H -2.7153 -7.5031 -1.5150 H 1 UNL1111111111 0.1423 60 H -3.4162 -1.0768 -0.9857 H 1 UNL1111111111 0.3573 61 H -6.4888 -1.9652 1.2734 H 1 UNL1111111111 0.2166 62 H 9.1084 -0.9019 1.5575 H 1 UNL1111111111 0.1851 63 H 7.9971 -1.5191 -2.5752 H 1 UNL1111111111 0.1706 64 H 5.6018 -1.2081 -1.9890 H 1 UNL1111111111 0.1649 65 H 1.5652 0.5524 1.2590 H 1 UNL1111111111 0.1658 66 H 2.3196 1.1169 -0.2769 H 1 UNL1111111111 0.1730 67 H -1.7481 -2.6713 -1.9120 H 1 UNL1111111111 0.3242 68 H -1.6068 -5.3675 -0.9824 H 1 UNL1111111111 0.1650 69 H -1.0528 -4.3319 1.2984 H 1 UNL1111111111 0.1812 70 H -2.7486 -4.5127 1.8294 H 1 UNL1111111111 0.1841 71 H -7.8602 0.7837 0.5309 H 1 UNL1111111111 0.1685 72 H -8.2634 -0.2542 1.9197 H 1 UNL1111111111 0.1566 73 H -5.8211 -0.0207 2.7887 H 1 UNL1111111111 0.1579 74 H -5.4333 1.0136 1.3863 H 1 UNL1111111111 0.1740 75 H 0.4892 2.4813 0.7722 H 1 UNL1111111111 0.1922 76 H -3.0422 1.0072 1.2164 H 1 UNL1111111111 0.1713 77 H -3.3025 1.7712 2.7909 H 1 UNL1111111111 0.1448 78 H -3.3022 2.7513 1.3237 H 1 UNL1111111111 0.1487 79 H 0.3623 1.0598 2.9345 H 1 UNL1111111111 0.1516 80 H -1.1973 0.7780 3.6999 H 1 UNL1111111111 0.1544 81 H -0.8265 -0.0274 2.1865 H 1 UNL1111111111 0.1720 82 H -1.5521 4.2600 2.3072 H 1 UNL1111111111 0.1498 83 H -1.4075 3.3184 3.7936 H 1 UNL1111111111 0.1466 84 H 0.0215 3.6435 2.8037 H 1 UNL1111111111 0.1575 85 H -2.1166 3.1273 -0.6046 H 1 UNL1111111111 0.3424 86 H 0.2551 6.0708 -2.8701 H 1 UNL1111111111 0.1626 87 H 0.6283 7.7257 -2.3551 H 1 UNL1111111111 0.1533 88 H 1.2346 6.3446 -1.4278 H 1 UNL1111111111 0.1816 89 H -2.2945 6.7757 -2.8179 H 1 UNL1111111111 0.1646 90 H -2.9967 7.3070 -1.2886 H 1 UNL1111111111 0.1610 91 H -1.8947 8.3798 -2.1736 H 1 UNL1111111111 0.1540 92 H -0.4979 8.4803 0.1009 H 1 UNL1111111111 0.1554 93 H -1.5593 7.2785 0.8562 H 1 UNL1111111111 0.1577 94 H 0.1777 6.9754 0.7404 H 1 UNL1111111111 0.1816 95 H 10.0443 -2.6125 -2.4203 H 1 UNL1111111111 0.1364 96 H 10.2437 -0.8318 -2.6828 H 1 UNL1111111111 0.1370 97 H 11.5469 -1.7801 -1.8792 H 1 UNL1111111111 0.1558 @BOND 1 1 4 1 2 1 2 1 3 1 51 1 4 2 52 1 5 2 53 1 6 3 2 1 7 3 54 1 8 4 24 2 9 5 26 ar 10 6 55 1 11 7 6 ar 12 7 56 1 13 8 7 ar 14 9 8 ar 15 9 5 ar 16 10 11 1 17 11 29 2 18 11 14 am 19 12 57 1 20 13 12 2 21 13 58 1 22 13 59 1 23 14 30 1 24 14 60 1 25 15 33 1 26 15 34 1 27 15 61 1 28 16 8 ar 29 16 62 1 30 17 16 ar 31 18 17 ar 32 18 19 ar 33 18 63 1 34 19 9 ar 35 19 64 1 36 20 22 am 37 21 3 1 38 21 65 1 39 21 66 1 40 22 21 1 41 22 1 1 42 23 5 1 43 23 3 1 44 25 4 am 45 25 10 1 46 25 67 1 47 26 6 ar 48 27 12 1 49 27 28 1 50 27 10 1 51 27 68 1 52 28 10 1 53 28 69 1 54 28 70 1 55 30 32 2 56 30 31 2 57 30 15 1 58 33 34 1 59 33 71 1 60 33 72 1 61 34 73 1 62 34 74 1 63 35 20 2 64 36 37 1 65 36 20 1 66 36 75 1 67 37 39 1 68 38 37 1 69 38 76 1 70 38 77 1 71 38 78 1 72 39 79 1 73 39 80 1 74 39 81 1 75 40 37 1 76 40 82 1 77 40 83 1 78 40 84 1 79 41 36 1 80 41 85 1 81 42 43 2 82 42 41 am 83 44 42 1 84 45 46 1 85 45 44 1 86 46 86 1 87 46 87 1 88 46 88 1 89 47 45 1 90 47 89 1 91 47 90 1 92 47 91 1 93 48 45 1 94 48 92 1 95 48 93 1 96 48 94 1 97 49 50 1 98 49 17 1 99 50 95 1 100 50 96 1 101 50 97 1