@MOLECULE n-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide 55 56 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0317 3.9596 -0.7955 C.3 1 UNL1111111111 -0.2042 2 O 4.9402 2.9878 0.2377 O.3 1 UNL1111111111 -0.3187 3 C 4.2278 1.8623 -0.0151 C.ar 1 UNL1111111111 0.2924 4 C 3.5414 1.6103 -1.1974 C.ar 1 UNL1111111111 -0.3923 5 C 2.8433 0.4076 -1.3450 C.ar 1 UNL1111111111 0.2065 6 C 2.1439 0.2090 -2.6459 C.3 1 UNL1111111111 -0.4755 7 C 2.8295 -0.5257 -0.3005 C.ar 1 UNL1111111111 -0.5296 8 C 3.5108 -0.2459 0.9054 C.ar 1 UNL1111111111 0.1833 9 C 3.4731 -1.2047 2.0471 C.3 1 UNL1111111111 -0.4811 10 C 4.2310 0.9420 1.0512 C.ar 1 UNL1111111111 -0.1560 11 C 4.9993 1.2724 2.2858 C.3 1 UNL1111111111 -0.4223 12 S 1.9625 -2.0392 -0.4696 S.O2 1 UNL1111111111 2.3702 13 O 2.6274 -3.1106 0.2445 O.2 1 UNL1111111111 -0.9204 14 O 1.5766 -2.2478 -1.8502 O.2 1 UNL1111111111 -0.9355 15 N 0.4992 -1.7556 0.4436 N.3 1 UNL1111111111 -0.8624 16 C -0.6026 -1.0672 -0.2480 C.3 1 UNL1111111111 -0.1287 17 C -1.9572 -1.4555 0.3784 C.3 1 UNL1111111111 0.1225 18 O -1.8776 -1.5089 1.7834 O.3 1 UNL1111111111 -0.5632 19 C -3.0487 -0.4200 -0.0104 C.3 1 UNL1111111111 0.0061 20 N -3.1220 -0.3672 -1.4826 N.3 1 UNL1111111111 -0.6501 21 C -4.3849 -0.8067 0.6645 C.3 1 UNL1111111111 -0.3550 22 C -5.4158 0.2466 0.4145 C.ar 1 UNL1111111111 0.0195 23 C -5.3076 1.4913 1.0408 C.ar 1 UNL1111111111 -0.1836 24 C -6.2487 2.4849 0.7865 C.ar 1 UNL1111111111 -0.1319 25 C -7.3051 2.2406 -0.0901 C.ar 1 UNL1111111111 -0.1640 26 C -7.4205 0.9969 -0.7072 C.ar 1 UNL1111111111 -0.1323 27 C -6.4788 0.0009 -0.4566 C.ar 1 UNL1111111111 -0.1911 28 H 5.5196 3.5444 -1.6832 H 1 UNL1111111111 0.1381 29 H 4.0457 4.3703 -1.0339 H 1 UNL1111111111 0.1355 30 H 5.6672 4.7270 -0.3308 H 1 UNL1111111111 0.1579 31 H 3.5436 2.3312 -2.0065 H 1 UNL1111111111 0.1671 32 H 2.5296 -0.6755 -3.1904 H 1 UNL1111111111 0.1998 33 H 1.0626 0.0241 -2.5252 H 1 UNL1111111111 0.1847 34 H 2.2432 1.0636 -3.3256 H 1 UNL1111111111 0.1472 35 H 3.9812 -2.1576 1.7935 H 1 UNL1111111111 0.2042 36 H 3.9553 -0.8335 2.9584 H 1 UNL1111111111 0.1569 37 H 2.4437 -1.4703 2.3383 H 1 UNL1111111111 0.1781 38 H 5.7070 0.4719 2.5482 H 1 UNL1111111111 0.1565 39 H 5.5998 2.1887 2.1839 H 1 UNL1111111111 0.1607 40 H 4.3308 1.4338 3.1440 H 1 UNL1111111111 0.1535 41 H 0.1821 -2.5421 1.0111 H 1 UNL1111111111 0.3091 42 H -0.4315 0.0310 -0.1521 H 1 UNL1111111111 0.1480 43 H -0.6454 -1.2815 -1.3460 H 1 UNL1111111111 0.1732 44 H -2.2596 -2.4915 0.1108 H 1 UNL1111111111 0.1430 45 H -1.3084 -0.7935 2.1368 H 1 UNL1111111111 0.3292 46 H -2.7369 0.5939 0.3519 H 1 UNL1111111111 0.1467 47 H -3.4907 -1.2193 -1.8756 H 1 UNL1111111111 0.2510 48 H -3.6971 0.4005 -1.7970 H 1 UNL1111111111 0.2585 49 H -4.7198 -1.8018 0.3149 H 1 UNL1111111111 0.1561 50 H -4.2173 -0.9406 1.7575 H 1 UNL1111111111 0.1837 51 H -4.4886 1.6825 1.7310 H 1 UNL1111111111 0.1535 52 H -6.1603 3.4538 1.2747 H 1 UNL1111111111 0.1503 53 H -8.0396 3.0182 -0.2881 H 1 UNL1111111111 0.1523 54 H -8.2495 0.8012 -1.3853 H 1 UNL1111111111 0.1511 55 H -6.5786 -0.9697 -0.9366 H 1 UNL1111111111 0.1514 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 4 ar 7 3 10 ar 8 4 5 ar 9 4 31 1 10 5 6 1 11 5 7 ar 12 6 32 1 13 6 33 1 14 6 34 1 15 7 8 ar 16 7 12 1 17 8 9 1 18 8 10 ar 19 9 35 1 20 9 36 1 21 9 37 1 22 10 11 1 23 11 38 1 24 11 39 1 25 11 40 1 26 12 13 2 27 12 14 2 28 12 15 1 29 15 16 1 30 15 41 1 31 16 17 1 32 16 42 1 33 16 43 1 34 17 18 1 35 17 19 1 36 17 44 1 37 18 45 1 38 19 20 1 39 19 21 1 40 19 46 1 41 20 47 1 42 20 48 1 43 21 22 1 44 21 49 1 45 21 50 1 46 22 23 ar 47 22 27 ar 48 23 24 ar 49 23 51 1 50 24 25 ar 51 24 52 1 52 25 26 ar 53 25 53 1 54 26 27 ar 55 26 54 1 56 27 55 1