@MOLECULE n-acetyl-3,5-diiodo-l-tyrosyl-d-allothreonine 43 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.7690 -3.1883 -2.6827 C.3 0 UNK0 -0.5315 2 C 1.3387 -2.3104 -1.6066 C.2 0 UNK0 0.6293 3 O 1.6805 -2.7224 -0.5178 O.2 0 UNK0 -0.5500 4 N 1.3963 -0.9561 -1.9157 N.am 1 UNK1 -0.5966 5 C 2.0241 0.0057 -1.0126 C.3 1 UNK1 0.0442 6 C 1.4372 -0.0545 0.4148 C.3 1 UNK1 -0.2990 7 C -0.0530 0.0787 0.3708 C.ar 1 UNK1 -0.0280 8 C -0.8517 -1.0660 0.4607 C.ar 1 UNK1 -0.0996 9 C -2.2314 -0.9638 0.3654 C.ar 1 UNK1 -0.1605 10 C -0.6449 1.3294 0.2160 C.ar 1 UNK1 -0.1120 11 C -2.0316 1.4416 0.1327 C.ar 1 UNK1 -0.2163 12 C -2.8349 0.2973 0.2012 C.ar 1 UNK1 0.2680 13 O -4.1847 0.2831 0.1092 O.3 1 UNK1 -0.4450 14 I -3.3522 -2.7551 0.4635 I 1 UNK1 0.0472 15 I -2.8221 3.3900 -0.1048 I 1 UNK1 0.0159 16 C 3.5523 -0.2325 -1.0614 C.2 1 UNK1 0.5450 17 O 4.0851 -0.6600 -2.0618 O.2 1 UNK1 -0.5144 18 N 4.3018 0.1602 0.0317 N.am 2 THR2 -0.5920 19 CA 5.7402 -0.0795 0.0519 C.3 2 THR2 -0.0517 20 CB 6.1084 -0.8508 1.3599 C.3 2 THR2 0.1642 21 OG1 5.6172 -0.1286 2.4584 O.3 2 THR2 -0.5683 22 CG2 7.6074 -1.0822 1.4704 C.3 2 THR2 -0.5097 23 C 6.4149 1.2880 0.0879 C.2 2 THR2 0.6254 24 O 6.9317 1.6121 -1.1117 O.3 2 THR2 -0.5238 25 OXT 6.5187 2.0190 1.0425 O.2 2 THR2 -0.5381 26 H -0.1891 -2.8153 -3.0685 H 0 UNK0 0.1784 27 H 1.4649 -3.2904 -3.5275 H 0 UNK0 0.1796 28 H 0.5901 -4.2024 -2.2871 H 0 UNK0 0.1907 29 H 1.2724 -0.6480 -2.8689 H 1 UNK1 0.3174 30 H 1.8458 1.0390 -1.4303 H 1 UNK1 0.1633 31 H 1.7310 -1.0145 0.9055 H 1 UNK1 0.1997 32 H 1.8731 0.7497 1.0429 H 1 UNK1 0.1564 33 H -0.3567 -2.0373 0.5985 H 1 UNK1 0.1955 34 H -0.0038 2.2126 0.1606 H 1 UNK1 0.1705 35 H -4.6039 1.1765 0.0703 H 1 UNK1 0.3359 36 H 3.8922 0.3760 0.9361 H 2 THR2 0.3355 37 HA 6.0674 -0.6562 -0.8606 H 2 THR2 0.2114 38 HB 5.5315 -1.8061 1.4157 H 2 THR2 0.1626 39 HG1 6.0114 0.7760 2.4939 H 2 THR2 0.3484 40 HG21 7.8434 -1.5971 2.4141 H 2 THR2 0.1736 41 HG22 7.9898 -1.7043 0.6531 H 2 THR2 0.1626 42 HG23 8.1780 -0.1456 1.4796 H 2 THR2 0.1603 43 H 7.3588 2.5076 -1.1388 H 2 THR2 0.3557 @BOND 1 27 1 1 2 26 1 1 3 29 4 1 4 1 28 1 5 1 2 1 6 17 16 2 7 4 2 am 8 4 5 1 9 2 3 2 10 30 5 1 11 43 24 1 12 24 23 1 13 16 5 1 14 16 18 am 15 5 6 1 16 37 19 1 17 15 11 1 18 18 19 1 19 18 36 1 20 19 23 1 21 19 20 1 22 35 13 1 23 23 25 2 24 13 12 1 25 11 12 ar 26 11 10 ar 27 34 10 1 28 12 9 ar 29 10 7 ar 30 9 8 ar 31 9 14 1 32 7 6 1 33 7 8 ar 34 6 31 1 35 6 32 1 36 8 33 1 37 41 22 1 38 20 38 1 39 20 22 1 40 20 21 1 41 22 42 1 42 22 40 1 43 21 39 1