@MOLECULE n-[(2s,3r)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-2-butanyl]-5-[methyl(methylsulfonyl)amino]-n'-[(1r)-1-phenylethyl]isophthalamide 79 82 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.9768 -0.5180 1.3404 C.3 1 UNL1111111111 -0.3917 2 C -6.6059 -0.3031 1.9776 C.3 1 UNL1111111111 0.0335 3 C -7.8100 -0.6297 2.8376 C.3 1 UNL1111111111 -0.3346 4 N -5.5491 -1.2852 1.8733 N.3 1 UNL1111111111 -0.5244 5 C -4.7754 -1.1282 0.6194 C.3 1 UNL1111111111 -0.1659 6 C -3.8394 -2.3409 0.4876 C.3 1 UNL1111111111 0.1114 7 C -2.8225 -2.1615 -0.6751 C.3 1 UNL1111111111 0.0394 8 N -1.9490 -1.0248 -0.3787 N.am 1 UNL1111111111 -0.5936 9 C -1.7928 -0.0254 -1.3252 C.2 1 UNL1111111111 0.5814 10 O -2.5579 0.0838 -2.2611 O.2 1 UNL1111111111 -0.5173 11 O -4.5877 -3.5112 0.2485 O.3 1 UNL1111111111 -0.5575 12 C -1.9992 -3.4642 -0.8285 C.3 1 UNL1111111111 -0.3301 13 C -0.6405 0.8899 -1.0985 C.ar 1 UNL1111111111 -0.0912 14 C 0.6462 0.3595 -1.0506 C.ar 1 UNL1111111111 -0.1666 15 C 1.7184 1.2257 -0.8505 C.ar 1 UNL1111111111 -0.0872 16 C 1.5225 2.5987 -0.7486 C.ar 1 UNL1111111111 -0.1439 17 C 0.2201 3.1254 -0.8126 C.ar 1 UNL1111111111 0.2066 18 C -0.8688 2.2557 -0.9812 C.ar 1 UNL1111111111 -0.1645 19 C 3.1178 0.7191 -0.7453 C.2 1 UNL1111111111 0.5849 20 N 0.0756 4.5354 -0.7593 N.pl3 1 UNL1111111111 -0.7268 21 O 4.0706 1.2914 -1.2379 O.2 1 UNL1111111111 -0.5335 22 C -1.0834 5.0784 -1.4867 C.3 1 UNL1111111111 -0.2316 23 S 0.4658 5.3309 0.7708 S.O2 1 UNL1111111111 2.3506 24 C 2.1671 5.7669 0.5545 C.3 1 UNL1111111111 -0.7446 25 O -0.3352 6.5296 0.7956 O.2 1 UNL1111111111 -0.9025 26 O 0.3609 4.3380 1.8065 O.2 1 UNL1111111111 -0.8942 27 C 0.4767 -3.7264 -1.0690 C.ar 1 UNL1111111111 -0.1926 28 C 1.6658 -3.5333 -1.7684 C.ar 1 UNL1111111111 -0.1485 29 C 1.6623 -2.8536 -2.9842 C.ar 1 UNL1111111111 -0.1610 30 C 0.4581 -2.3945 -3.5160 C.ar 1 UNL1111111111 -0.1318 31 C -0.7352 -2.6065 -2.8308 C.ar 1 UNL1111111111 -0.1756 32 C -0.7304 -3.2603 -1.5958 C.ar 1 UNL1111111111 0.0189 33 N 3.2757 -0.4294 -0.0019 N.am 1 UNL1111111111 -0.6046 34 C 4.6126 -1.0240 0.1697 C.3 1 UNL1111111111 0.1153 35 C 5.0222 -1.8175 -1.0807 C.3 1 UNL1111111111 -0.4722 36 C 4.5889 -1.9200 1.3885 C.ar 1 UNL1111111111 -0.0405 37 C 5.4560 -1.6570 2.4490 C.ar 1 UNL1111111111 -0.1586 38 C 5.4422 -2.4723 3.5790 C.ar 1 UNL1111111111 -0.1374 39 C 4.5583 -3.5470 3.6557 C.ar 1 UNL1111111111 -0.1520 40 C 3.6903 -3.8095 2.5970 C.ar 1 UNL1111111111 -0.1396 41 C 3.7068 -2.9995 1.4643 C.ar 1 UNL1111111111 -0.1649 42 H -8.5123 0.3253 0.9188 H 1 UNL1111111111 0.1607 43 H -8.1712 -1.4098 0.7562 H 1 UNL1111111111 0.1568 44 H -6.1937 0.7169 2.0071 H 1 UNL1111111111 0.1640 45 H -7.8885 -1.6008 3.3182 H 1 UNL1111111111 0.1605 46 H -8.2245 0.1351 3.4880 H 1 UNL1111111111 0.1610 47 H -5.8902 -2.2435 1.9680 H 1 UNL1111111111 0.2701 48 H -4.1783 -0.1894 0.6979 H 1 UNL1111111111 0.1709 49 H -5.4171 -1.0239 -0.2803 H 1 UNL1111111111 0.1278 50 H -3.3334 -2.5703 1.4545 H 1 UNL1111111111 0.1643 51 H -3.3815 -1.9588 -1.6299 H 1 UNL1111111111 0.1719 52 H -1.2763 -1.1472 0.3628 H 1 UNL1111111111 0.3174 53 H -5.1574 -3.4209 -0.5412 H 1 UNL1111111111 0.3159 54 H -1.7952 -3.8999 0.1717 H 1 UNL1111111111 0.1630 55 H -2.6301 -4.2297 -1.3318 H 1 UNL1111111111 0.1728 56 H 0.8081 -0.7107 -1.1980 H 1 UNL1111111111 0.1738 57 H 2.3896 3.2533 -0.6452 H 1 UNL1111111111 0.1756 58 H -1.8895 2.6371 -1.0227 H 1 UNL1111111111 0.1758 59 H -1.1274 4.6418 -2.5010 H 1 UNL1111111111 0.1522 60 H -2.0510 4.9037 -0.9860 H 1 UNL1111111111 0.1364 61 H -0.9649 6.1738 -1.6067 H 1 UNL1111111111 0.1660 62 H 2.3777 6.7704 0.9528 H 1 UNL1111111111 0.1947 63 H 2.8419 5.0694 1.0732 H 1 UNL1111111111 0.1978 64 H 2.4708 5.7844 -0.5032 H 1 UNL1111111111 0.1984 65 H 0.4892 -4.2542 -0.1183 H 1 UNL1111111111 0.1510 66 H 2.5994 -3.9262 -1.3695 H 1 UNL1111111111 0.1465 67 H 2.5941 -2.6862 -3.5206 H 1 UNL1111111111 0.1544 68 H 0.4484 -1.8678 -4.4697 H 1 UNL1111111111 0.1559 69 H -1.6731 -2.2450 -3.2552 H 1 UNL1111111111 0.1676 70 H 2.4917 -0.9132 0.4023 H 1 UNL1111111111 0.3159 71 H 5.3471 -0.1783 0.3105 H 1 UNL1111111111 0.1630 72 H 5.1022 -1.1464 -1.9486 H 1 UNL1111111111 0.1717 73 H 5.9963 -2.2969 -0.9381 H 1 UNL1111111111 0.1540 74 H 4.2963 -2.5966 -1.3318 H 1 UNL1111111111 0.1509 75 H 6.1434 -0.8137 2.4004 H 1 UNL1111111111 0.1549 76 H 6.1214 -2.2666 4.4045 H 1 UNL1111111111 0.1516 77 H 4.5459 -4.1801 4.5405 H 1 UNL1111111111 0.1509 78 H 3.0006 -4.6494 2.6553 H 1 UNL1111111111 0.1505 79 H 3.0330 -3.2164 0.6367 H 1 UNL1111111111 0.1526 @BOND 1 1 2 1 2 1 3 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 4 1 7 2 44 1 8 3 45 1 9 3 46 1 10 4 5 1 11 4 47 1 12 5 6 1 13 5 48 1 14 5 49 1 15 6 7 1 16 6 11 1 17 6 50 1 18 7 8 1 19 7 12 1 20 7 51 1 21 8 9 am 22 8 52 1 23 9 10 2 24 9 13 1 25 11 53 1 26 12 32 1 27 12 54 1 28 12 55 1 29 13 14 ar 30 13 18 ar 31 14 15 ar 32 14 56 1 33 15 16 ar 34 15 19 1 35 16 17 ar 36 16 57 1 37 17 18 ar 38 17 20 1 39 18 58 1 40 19 21 2 41 19 33 am 42 20 22 1 43 20 23 1 44 22 59 1 45 22 60 1 46 22 61 1 47 23 24 1 48 23 25 2 49 23 26 2 50 24 62 1 51 24 63 1 52 24 64 1 53 27 28 ar 54 27 32 ar 55 27 65 1 56 28 29 ar 57 28 66 1 58 29 30 ar 59 29 67 1 60 30 31 ar 61 30 68 1 62 31 32 ar 63 31 69 1 64 33 34 1 65 33 70 1 66 34 35 1 67 34 36 1 68 34 71 1 69 35 72 1 70 35 73 1 71 35 74 1 72 36 37 ar 73 36 41 ar 74 37 38 ar 75 37 75 1 76 38 39 ar 77 38 76 1 78 39 40 ar 79 39 77 1 80 40 41 ar 81 40 78 1 82 41 79 1