@MOLECULE n-[2-benzyl-4-(hydroxyamino)-4-oxobutanoyl]phenylalanine 49 50 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2066 0.1064 2.0804 O.2 1 UNL1111111111 -0.5256 2 O 2.3908 -2.4865 0.2054 O.3 1 UNL1111111111 -0.5688 3 O 4.8071 1.8210 -1.0014 O.2 1 UNL1111111111 -0.5162 4 OXT 1.3855 -3.6500 1.8197 O.2 1 UNL1111111111 -0.4862 5 O 4.3476 -0.5942 -1.9468 O.3 1 UNL1111111111 -0.2909 6 N 0.5052 -0.6443 0.0769 N.am 1 UNL1111111111 -0.6038 7 N 3.3672 0.0881 -1.2182 N.am 1 UNL1111111111 -0.4070 8 C 1.4086 1.6489 0.2330 C.3 1 UNL1111111111 -0.1628 9 C 0.5798 2.7591 0.9060 C.3 1 UNL1111111111 -0.2817 10 C 2.9066 1.8870 0.4450 C.3 1 UNL1111111111 -0.3642 11 CA 0.1093 -1.9224 0.6579 C.3 1 UNL1111111111 0.0494 12 C 1.0275 0.3343 0.9024 C.2 0 ACE0 0.5711 13 CB -0.7562 -2.7354 -0.3252 C.3 1 UNL1 -0.3189 14 C -0.8830 2.5382 0.6634 C.ar 1 UNL1 -0.0075 15 CG -2.0182 -2.0006 -0.6574 C.ar 1 UNL1 0.0081 16 C 3.8047 1.2671 -0.5996 C.2 1 UNL1 0.5382 17 C 1.3303 -2.7769 0.9990 C.2 1 UNL1 0.6142 18 C -1.4724 2.9849 -0.5201 C.ar 1 UNL1 -0.1769 19 C -1.6570 1.8816 1.6220 C.ar 1 UNL1 -0.1677 20 CD1 -3.0829 -1.9990 0.2457 C.ar 1 UNL1 -0.1651 21 CD2 -2.1334 -1.3207 -1.8713 C.ar 1 UNL1 -0.1802 22 C -2.8344 2.7889 -0.7356 C.ar 1 UNL1 -0.1439 23 C -3.0183 1.6881 1.4044 C.ar 1 UNL1 -0.1394 24 C -3.6094 2.1468 0.2283 C.ar 1 UNL1 -0.1527 25 CE1 -4.2622 -1.3301 -0.0715 C.ar 1 UNL1 -0.1323 26 CE2 -3.3136 -0.6493 -2.1832 C.ar 1 UNL1 -0.1324 27 CZ -4.3805 -0.6572 -1.2869 C.ar 1 UNL1 -0.1565 28 H 1.1763 1.6399 -0.8606 H 1 UNL1 0.1686 29 H 0.7996 2.7832 1.9969 H 1 UNL1 0.1735 30 H 0.8917 3.7520 0.5213 H 1 UNL1 0.1594 31 H 3.2223 1.5245 1.4533 H 1 UNL1 0.1995 32 H 3.1221 2.9813 0.4675 H 1 UNL1 0.1908 33 HA -0.4512 -1.7403 1.6250 H 1 UNL1 0.1930 34 H 0.2634 -0.4740 -0.8872 H 1 UNL1 0.3272 35 HB1 -0.1763 -2.9713 -1.2440 H 1 UNL1 0.1712 36 HB2 -0.9937 -3.7267 0.1245 H 1 UNL1 0.1797 37 H -0.8718 3.4915 -1.2725 H 1 UNL1 0.1538 38 H -1.1933 1.5157 2.5393 H 1 UNL1 0.1676 39 HD1 -2.9946 -2.5222 1.1964 H 1 UNL1 0.1580 40 HD2 -1.3110 -1.3212 -2.5836 H 1 UNL1 0.1519 41 H -3.2947 3.1406 -1.6566 H 1 UNL1 0.1489 42 H -3.6206 1.1770 2.1531 H 1 UNL1 0.1514 43 H -4.6740 1.9994 0.0612 H 1 UNL1 0.1491 44 H 2.8565 -0.6326 -0.7200 H 1 UNL1 0.3308 45 HE1 -5.0945 -1.3342 0.6302 H 1 UNL1 0.1506 46 HE2 -3.4033 -0.1200 -3.1302 H 1 UNL1 0.1500 47 HZ -5.3045 -0.1398 -1.5359 H 1 UNL1 0.1510 48 H 3.2006 -3.0179 0.4165 H 1 UNL1 0.3631 49 H 4.8239 0.1193 -2.4799 H 1 UNL1 0.3109 @BOND 1 1 12 2 2 2 17 1 3 2 48 1 4 3 16 2 5 4 17 2 6 5 7 1 7 5 49 1 8 6 11 1 9 6 12 am 10 6 34 1 11 7 16 am 12 7 44 1 13 8 9 1 14 8 10 1 15 8 12 1 16 8 28 1 17 9 14 1 18 9 29 1 19 9 30 1 20 10 16 1 21 10 31 1 22 10 32 1 23 11 13 1 24 11 17 1 25 11 33 1 26 13 15 1 27 13 35 1 28 13 36 1 29 14 18 ar 30 14 19 ar 31 15 20 ar 32 15 21 ar 33 18 22 ar 34 18 37 1 35 19 23 ar 36 19 38 1 37 20 25 ar 38 20 39 1 39 21 26 ar 40 21 40 1 41 22 24 ar 42 22 41 1 43 23 24 ar 44 23 42 1 45 24 43 1 46 25 27 ar 47 25 45 1 48 26 27 ar 49 26 46 1 50 27 47 1