@MOLECULE (2S)-2-amino-5-[(3-iodobenzoyl)amino]pentanoic acid 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 N -4.1877 0.7185 1.1888 N.3 1 UNL111111 -0.6390 2 N -1.6517 -2.2237 -0.4786 N.am 1 UNL111111 -0.5964 3 CA -4.8390 0.8773 -0.1155 C.3 1 UNL111111 -0.0004 4 C -6.2628 1.3363 0.1679 C.2 1 UNL111111 0.6271 5 C -4.9446 -0.3943 -0.9917 C.3 1 UNL111111 -0.3297 6 C -3.5629 -0.9177 -1.3915 C.3 1 UNL111111 -0.2979 7 C -3.1097 -2.0643 -0.4641 C.3 1 UNL111111 -0.0608 8 C -0.8807 -1.4354 0.3540 C.2 1 UNL111111 0.5809 9 C 0.5945 -1.6006 0.2400 C.ar 1 UNL111111 -0.1259 10 C 1.1885 -2.8607 0.2673 C.ar 1 UNL111111 -0.1168 11 C 2.5757 -2.9662 0.1874 C.ar 1 UNL111111 -0.1445 12 C 3.3649 -1.8214 0.0795 C.ar 1 UNL111111 -0.1283 13 C 2.7514 -0.5707 0.0638 C.ar 1 UNL111111 -0.0757 14 C 1.3687 -0.4427 0.1518 C.ar 1 UNL111111 -0.1042 15 OXT -7.0826 0.8273 0.8831 O.2 1 UNL111111 -0.5057 16 O -1.3948 -0.6677 1.1439 O.2 1 UNL111111 -0.5269 17 I 3.9413 1.1702 -0.0860 I 1 UNL111111 0.0067 18 H1 -4.6924 0.0944 1.8017 H 1 UNL111111 0.2611 19 H -1.2455 -2.7350 -1.2427 H 1 UNL111111 0.3115 20 HA -4.2808 1.6803 -0.6752 H 1 UNL111111 0.1802 21 H -5.5278 -1.1733 -0.4635 H 1 UNL111111 0.1583 22 H -5.5335 -0.1585 -1.9007 H 1 UNL111111 0.1558 23 H -3.5731 -1.2643 -2.4414 H 1 UNL111111 0.1417 24 H -2.8172 -0.0965 -1.3656 H 1 UNL111111 0.1619 25 H -3.5767 -3.0255 -0.7723 H 1 UNL111111 0.1382 26 H -3.4398 -1.8720 0.5857 H 1 UNL111111 0.1650 27 H 0.5767 -3.7581 0.3662 H 1 UNL111111 0.1648 28 H 3.0486 -3.9481 0.2134 H 1 UNL111111 0.1629 29 H 4.4490 -1.9276 0.0152 H 1 UNL111111 0.1667 30 H 0.8729 0.5329 0.1699 H 1 UNL111111 0.1841 31 O -6.5518 2.4419 -0.5623 O.3 1 UNL111111 -0.5606 32 H -7.4573 2.8029 -0.3996 H 1 UNL111111 0.3538 33 H2 -3.2307 0.3922 1.1035 H 1 UNL111111 0.2924 @BOND 1 23 6 1 2 22 5 1 3 6 24 1 4 6 5 1 5 6 7 1 6 19 2 1 7 5 21 1 8 5 3 1 9 25 7 1 10 20 3 1 11 31 32 1 12 31 4 1 13 2 7 1 14 2 8 am 15 7 26 1 16 3 4 1 17 3 1 1 18 17 13 1 19 29 12 1 20 13 12 ar 21 13 14 ar 22 12 11 ar 23 14 30 1 24 14 9 ar 25 4 15 2 26 11 28 1 27 11 10 ar 28 9 10 ar 29 9 8 1 30 10 27 1 31 8 16 2 32 33 1 1 33 1 18 1