@MOLECULE s-[2-({n-[(2s)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] butanethioate 56 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9523 -1.2127 -1.7643 O.3 1 UNL1111 -0.3385 2 P 2.0171 -2.3315 -0.6318 P.3 1 UNL1111 0.3398 3 O 3.2657 -2.2903 0.1113 O.2 1 UNL1111 -0.2347 4 O 1.6381 -3.6471 -1.4677 O.3 1 UNL1111 -0.4338 5 O 0.7939 -2.1017 0.3495 O.3 1 UNL1111 -0.2129 6 C -0.5847 -2.2946 -0.0534 C.3 1 UNL1111 -0.0565 7 C -1.3371 -1.8137 1.2135 C.3 1 UNL1111 0.0479 8 C -0.9248 -2.6679 2.4153 C.3 1 UNL1111 -0.4451 9 C -1.0244 -0.3420 1.4820 C.3 1 UNL1111 -0.4747 10 C -2.8628 -2.0074 0.9930 C.3 1 UNL1111 0.0395 11 O -3.1529 -3.3624 0.7631 O.3 1 UNL1111 -0.5292 12 C -3.3773 -1.1979 -0.2025 C.2 1 UNL1111 0.5261 13 O -3.3545 -1.6664 -1.3281 O.2 1 UNL1111 -0.5718 14 N -3.9338 0.0297 0.0629 N.am 1 UNL1111 -0.5662 15 C -4.3312 0.8964 -1.0485 C.3 1 UNL1111 -0.0377 16 C -3.1495 1.7517 -1.5513 C.3 1 UNL1111 -0.4126 17 C -2.5559 2.5716 -0.4300 C.2 1 UNL1111 0.6028 18 O -2.8087 2.3915 0.7482 O.2 1 UNL1111 -0.5715 19 N -1.6782 3.5678 -0.8061 N.am 1 UNL1111 -0.5965 20 C -0.9099 4.2625 0.2340 C.3 1 UNL1111 -0.0527 21 C 0.1777 3.3679 0.8337 C.3 1 UNL1111 -0.3403 22 S 1.3301 2.8093 -0.4776 S.3 1 UNL1111 -0.1794 23 C 2.6672 2.0410 0.5221 C.2 1 UNL1111 0.4748 24 O 2.5886 2.0582 1.7141 O.2 1 UNL1111 -0.4294 25 C 3.7794 1.4815 -0.2938 C.3 1 UNL1111 -0.3664 26 C 4.7913 0.7652 0.6131 C.3 1 UNL1111 -0.2219 27 C 5.9159 0.1537 -0.2186 C.3 1 UNL1111 -0.4398 28 H 1.2000 -1.4302 -2.4233 H 1 UNL1111 0.3134 29 H 2.3048 -4.3868 -1.2605 H 1 UNL1111 0.3329 30 H -0.8703 -1.6910 -0.9348 H 1 UNL1111 0.1302 31 H -0.7933 -3.3642 -0.2537 H 1 UNL1111 0.1393 32 H -1.3997 -2.3260 3.3400 H 1 UNL1111 0.1414 33 H 0.1623 -2.6350 2.5740 H 1 UNL1111 0.1670 34 H -1.2018 -3.7201 2.2677 H 1 UNL1111 0.1578 35 H 0.0349 -0.2165 1.7598 H 1 UNL1111 0.1804 36 H -1.6184 0.0677 2.3054 H 1 UNL1111 0.1491 37 H -1.1881 0.2887 0.6019 H 1 UNL1111 0.1474 38 H -3.4280 -1.7838 1.9276 H 1 UNL1111 0.1636 39 H -3.0353 -3.5852 -0.1929 H 1 UNL1111 0.3355 40 H -3.7493 0.5201 0.9373 H 1 UNL1111 0.3382 41 H -4.7276 0.2738 -1.8872 H 1 UNL1111 0.1685 42 H -5.1598 1.5543 -0.6977 H 1 UNL1111 0.1502 43 H -3.4852 2.3921 -2.3886 H 1 UNL1111 0.1702 44 H -2.3657 1.0817 -1.9720 H 1 UNL1111 0.1891 45 H -1.3727 3.6780 -1.7580 H 1 UNL1111 0.3134 46 H -0.4871 5.1995 -0.1938 H 1 UNL1111 0.1475 47 H -1.6126 4.5723 1.0519 H 1 UNL1111 0.1694 48 H 0.7346 3.9011 1.6281 H 1 UNL1111 0.1776 49 H -0.2762 2.4819 1.3282 H 1 UNL1111 0.1886 50 H 3.3977 0.7662 -1.0618 H 1 UNL1111 0.2043 51 H 4.2862 2.2809 -0.8747 H 1 UNL1111 0.1704 52 H 5.1974 1.4694 1.3631 H 1 UNL1111 0.1365 53 H 4.2771 -0.0303 1.1955 H 1 UNL1111 0.1667 54 H 6.6712 -0.3129 0.4235 H 1 UNL1111 0.1408 55 H 5.5315 -0.6326 -0.8832 H 1 UNL1111 0.1583 56 H 6.4202 0.9008 -0.8381 H 1 UNL1111 0.1327 @BOND 1 1 2 1 2 1 28 1 3 2 3 2 4 2 4 1 5 2 5 1 6 4 29 1 7 5 6 1 8 6 7 1 9 6 30 1 10 6 31 1 11 7 8 1 12 7 9 1 13 7 10 1 14 8 32 1 15 8 33 1 16 8 34 1 17 9 35 1 18 9 36 1 19 9 37 1 20 10 11 1 21 10 12 1 22 10 38 1 23 11 39 1 24 12 13 2 25 12 14 am 26 14 15 1 27 14 40 1 28 15 16 1 29 15 41 1 30 15 42 1 31 16 17 1 32 16 43 1 33 16 44 1 34 17 18 2 35 17 19 am 36 19 20 1 37 19 45 1 38 20 21 1 39 20 46 1 40 20 47 1 41 21 22 1 42 21 48 1 43 21 49 1 44 22 23 1 45 23 24 2 46 23 25 1 47 25 26 1 48 25 50 1 49 25 51 1 50 26 27 1 51 26 52 1 52 26 53 1 53 27 54 1 54 27 55 1 55 27 56 1