@MOLECULE 2-methyl-2-propanyl {4-[({1-[(2s,3r)-3-hydroxy-4-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}-1-phenyl-2-butanyl]-1h-1,2,3-triazol-4-yl}methyl)carbamoyl]benzyl}carbamate 99 102 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5589 -2.2115 1.1505 C.2 1 UNL1111111111 0.5790 2 O -2.3000 -1.6031 2.1692 O.2 1 UNL1111111111 -0.5208 3 N -1.7233 -3.2173 0.6852 N.am 1 UNL1111111111 -0.5784 4 C -0.3599 -3.3017 1.2283 C.3 1 UNL1111111111 -0.0249 5 C 0.4967 -2.2848 0.5670 C.ar 1 UNL1111111111 -0.0837 6 C 0.9746 -1.0582 1.0445 C.ar 1 UNL1111111111 -0.0720 7 N 1.5754 -0.4671 -0.0534 N.ar 1 UNL1111111111 -0.1767 8 N 1.4668 -1.2917 -1.1394 N.ar 1 UNL1111111111 -0.0679 9 N 0.8437 -2.3646 -0.7847 N.ar 1 UNL1111111111 -0.2102 10 C 2.1454 0.8776 -0.1764 C.3 1 UNL1111111111 0.0531 11 C 3.5259 0.8796 0.5320 C.3 1 UNL1111111111 0.1020 12 C 4.4912 1.9071 -0.1116 C.3 1 UNL1111111111 -0.1365 13 N 5.8394 1.6165 0.3953 N.3 1 UNL1111111111 -0.7646 14 C 6.5025 2.7294 1.0874 C.3 1 UNL1111111111 -0.0837 15 C 7.1108 3.8450 0.1978 C.3 1 UNL1111111111 -0.1041 16 C 6.0373 4.7084 -0.4689 C.3 1 UNL1111111111 -0.4572 17 C 8.0107 4.7206 1.0790 C.3 1 UNL1111111111 -0.4594 18 S 6.8522 0.5864 -0.6160 S.O2 1 UNL1111111111 2.3490 19 O 6.7266 1.0581 -1.9778 O.2 1 UNL1111111111 -0.9243 20 O 8.1365 0.5478 0.0450 O.2 1 UNL1111111111 -0.9008 21 C 6.0343 -0.9473 -0.4740 C.ar 1 UNL1111111111 -0.4733 22 C 5.2631 -1.4242 -1.5435 C.ar 1 UNL1111111111 -0.0075 23 C 4.5237 -2.5845 -1.4062 C.ar 1 UNL1111111111 -0.2648 24 C 4.5662 -3.2769 -0.1805 C.ar 1 UNL1111111111 0.2999 25 C 5.3600 -2.8334 0.8807 C.ar 1 UNL1111111111 -0.3419 26 C 6.1028 -1.6675 0.7171 C.ar 1 UNL1111111111 0.0100 27 O 3.7866 -4.3795 -0.1718 O.3 1 UNL1111111111 -0.2959 28 C 3.6413 -5.0756 1.0598 C.3 1 UNL1111111111 -0.2090 29 C 1.1899 1.9335 0.4152 C.3 1 UNL1111111111 -0.3128 30 O 3.2820 1.2312 1.8774 O.3 1 UNL1111111111 -0.5676 31 C -0.2065 1.7580 -0.0994 C.ar 1 UNL1111111111 -0.0028 32 C -1.2229 1.3703 0.7756 C.ar 1 UNL1111111111 -0.1626 33 C -2.5166 1.1727 0.2993 C.ar 1 UNL1111111111 -0.1273 34 C -2.7999 1.3629 -1.0515 C.ar 1 UNL1111111111 -0.1635 35 C -1.7868 1.7538 -1.9251 C.ar 1 UNL1111111111 -0.1387 36 C -0.4926 1.9560 -1.4515 C.ar 1 UNL1111111111 -0.1713 37 C -3.7974 -1.9827 0.3582 C.ar 1 UNL1111111111 -0.1282 38 C -5.0203 -1.9380 1.0267 C.ar 1 UNL1111111111 -0.0905 39 C -6.1863 -1.6959 0.3068 C.ar 1 UNL1111111111 -0.1594 40 C -6.1235 -1.4864 -1.0720 C.ar 1 UNL1111111111 -0.0223 41 C -4.8965 -1.5162 -1.7343 C.ar 1 UNL1111111111 -0.1669 42 C -3.7288 -1.7663 -1.0174 C.ar 1 UNL1111111111 -0.1210 43 C -7.3931 -1.2073 -1.8379 C.3 1 UNL1111111111 -0.0759 44 N -7.8133 0.1906 -1.6844 N.am 1 UNL1111111111 -0.5824 45 C -8.5241 0.5242 -0.5420 C.2 1 UNL1111111111 0.7419 46 O -9.0428 -0.2736 0.2094 O.2 1 UNL1111111111 -0.5789 47 O -8.5764 1.8744 -0.4434 O.3 1 UNL1111111111 -0.4817 48 C -9.2701 2.4738 0.6789 C.3 1 UNL1111111111 0.3837 49 C -8.5635 2.0691 1.9673 C.3 1 UNL1111111111 -0.5101 50 C -9.0819 3.9617 0.3632 C.3 1 UNL1111111111 -0.4843 51 C -10.7372 2.0672 0.6531 C.3 1 UNL1111111111 -0.5131 52 H -1.8500 -3.6029 -0.2405 H 1 UNL1111111111 0.3142 53 H 0.0284 -4.3339 1.0545 H 1 UNL1111111111 0.1568 54 H -0.3920 -3.1355 2.3352 H 1 UNL1111111111 0.1762 55 H 0.9238 -0.6011 2.0142 H 1 UNL1111111111 0.2048 56 H 2.2876 1.0777 -1.2784 H 1 UNL1111111111 0.1764 57 H 3.9575 -0.1494 0.5344 H 1 UNL1111111111 0.1511 58 H 4.1602 2.9315 0.1750 H 1 UNL1111111111 0.1580 59 H 4.4292 1.8711 -1.2235 H 1 UNL1111111111 0.1563 60 H 5.7816 3.1815 1.8047 H 1 UNL1111111111 0.1328 61 H 7.3207 2.2853 1.7114 H 1 UNL1111111111 0.1595 62 H 7.7424 3.3813 -0.6008 H 1 UNL1111111111 0.1567 63 H 5.3117 5.0922 0.2542 H 1 UNL1111111111 0.1381 64 H 6.4875 5.5749 -0.9683 H 1 UNL1111111111 0.1453 65 H 5.4981 4.1492 -1.2424 H 1 UNL1111111111 0.1496 66 H 8.8172 4.1342 1.5356 H 1 UNL1111111111 0.1506 67 H 8.4861 5.5136 0.4903 H 1 UNL1111111111 0.1483 68 H 7.4476 5.2033 1.8835 H 1 UNL1111111111 0.1407 69 H 5.2300 -0.8789 -2.4974 H 1 UNL1111111111 0.1812 70 H 3.8882 -2.9562 -2.2102 H 1 UNL1111111111 0.1890 71 H 5.4063 -3.3788 1.8158 H 1 UNL1111111111 0.1653 72 H 6.7356 -1.3259 1.5447 H 1 UNL1111111111 0.1646 73 H 4.5903 -5.5237 1.3684 H 1 UNL1111111111 0.1349 74 H 3.2325 -4.4211 1.8360 H 1 UNL1111111111 0.1388 75 H 2.9139 -5.8570 0.7940 H 1 UNL1111111111 0.1624 76 H 1.2095 1.8879 1.5285 H 1 UNL1111111111 0.1861 77 H 1.5733 2.9466 0.1746 H 1 UNL1111111111 0.1669 78 H 4.1411 1.3407 2.3427 H 1 UNL1111111111 0.3379 79 H -1.0117 1.2050 1.8317 H 1 UNL1111111111 0.1609 80 H -3.3010 0.8534 0.9871 H 1 UNL1111111111 0.1649 81 H -3.8099 1.2020 -1.4214 H 1 UNL1111111111 0.1498 82 H -2.0057 1.8997 -2.9805 H 1 UNL1111111111 0.1463 83 H 0.2933 2.2596 -2.1381 H 1 UNL1111111111 0.1477 84 H -5.0555 -2.0853 2.1076 H 1 UNL1111111111 0.1681 85 H -7.1514 -1.6595 0.8196 H 1 UNL1111111111 0.1801 86 H -4.8441 -1.3449 -2.8075 H 1 UNL1111111111 0.1550 87 H -2.7666 -1.7708 -1.5315 H 1 UNL1111111111 0.1619 88 H -7.2732 -1.4138 -2.9267 H 1 UNL1111111111 0.1503 89 H -8.2178 -1.8786 -1.4839 H 1 UNL1111111111 0.1762 90 H -7.2700 0.8966 -2.1592 H 1 UNL1111111111 0.3191 91 H -7.4818 2.2379 1.8996 H 1 UNL1111111111 0.1633 92 H -8.9410 2.6355 2.8242 H 1 UNL1111111111 0.1559 93 H -8.7124 1.0012 2.1874 H 1 UNL1111111111 0.1794 94 H -9.5317 4.2217 -0.6028 H 1 UNL1111111111 0.1604 95 H -9.5438 4.5868 1.1331 H 1 UNL1111111111 0.1563 96 H -8.0179 4.2223 0.3024 H 1 UNL1111111111 0.1628 97 H -10.8622 0.9970 0.8814 H 1 UNL1111111111 0.1838 98 H -11.3208 2.6293 1.3885 H 1 UNL1111111111 0.1558 99 H -11.1817 2.2353 -0.3346 H 1 UNL1111111111 0.1597 @BOND 1 1 2 2 2 1 3 am 3 1 37 1 4 3 4 1 5 3 52 1 6 4 5 1 7 4 53 1 8 4 54 1 9 5 6 ar 10 5 9 ar 11 6 7 ar 12 6 55 1 13 7 8 ar 14 7 10 1 15 8 9 ar 16 10 11 1 17 10 29 1 18 10 56 1 19 11 12 1 20 11 30 1 21 11 57 1 22 12 13 1 23 12 58 1 24 12 59 1 25 13 14 1 26 13 18 1 27 14 15 1 28 14 60 1 29 14 61 1 30 15 16 1 31 15 17 1 32 15 62 1 33 16 63 1 34 16 64 1 35 16 65 1 36 17 66 1 37 17 67 1 38 17 68 1 39 18 19 2 40 18 20 2 41 18 21 1 42 21 22 ar 43 21 26 ar 44 22 23 ar 45 22 69 1 46 23 24 ar 47 23 70 1 48 24 25 ar 49 24 27 1 50 25 26 ar 51 25 71 1 52 26 72 1 53 27 28 1 54 28 73 1 55 28 74 1 56 28 75 1 57 29 31 1 58 29 76 1 59 29 77 1 60 30 78 1 61 31 32 ar 62 31 36 ar 63 32 33 ar 64 32 79 1 65 33 34 ar 66 33 80 1 67 34 35 ar 68 34 81 1 69 35 36 ar 70 35 82 1 71 36 83 1 72 37 38 ar 73 37 42 ar 74 38 39 ar 75 38 84 1 76 39 40 ar 77 39 85 1 78 40 41 ar 79 40 43 1 80 41 42 ar 81 41 86 1 82 42 87 1 83 43 44 1 84 43 88 1 85 43 89 1 86 44 45 am 87 44 90 1 88 45 46 2 89 45 47 1 90 47 48 1 91 48 49 1 92 48 50 1 93 48 51 1 94 49 91 1 95 49 92 1 96 49 93 1 97 50 94 1 98 50 95 1 99 50 96 1 100 51 97 1 101 51 98 1 102 51 99 1