@MOLECULE o-(4-hydroxy-3-iodophenyl)-3-iodo-l-tyrosine 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 I -0.7140 -2.4023 1.2212 I 1 UNL111111 0.0331 2 I 2.7694 2.1561 0.2931 I 1 UNL111111 0.0343 3 O 0.0446 -1.9628 -2.0279 O.3 1 UNL111111 -0.2952 4 O -2.1960 2.3716 0.5145 O.3 1 UNL111111 -0.5466 5 OXT -3.9603 2.4331 1.8811 O.2 1 UNL111111 -0.5106 6 O 4.8682 -0.2946 -0.0349 O.3 1 UNL111111 -0.4550 7 N -5.5428 3.1074 -0.4573 N.3 1 UNL111111 -0.6324 8 C -4.7005 0.8278 -0.7976 C.3 1 UNL111111 -0.2949 9 CA -4.3196 2.3045 -0.5396 C.3 1 UNL111111 0.0120 10 C -3.4733 0.0337 -1.1103 C.ar 1 UNL111111 -0.0093 11 C -2.8380 -0.6877 -0.0973 C.ar 1 UNL111111 -0.1453 12 C -2.9428 0.0528 -2.4033 C.ar 1 UNL111111 -0.1315 13 C -1.1008 -1.2904 -1.6435 C.ar 1 UNL111111 0.1729 14 C -1.6421 -1.3519 -0.3594 C.ar 1 UNL111111 -0.1241 15 C -1.7512 -0.6072 -2.6741 C.ar 1 UNL111111 -0.1787 16 C -3.5233 2.3705 0.7631 C.2 1 UNL111111 0.5751 17 C 1.2164 -1.4828 -1.4878 C.ar 1 UNL111111 0.1647 18 C 1.3611 -0.1892 -0.9909 C.ar 1 UNL111111 -0.2119 19 C 2.2732 -2.3980 -1.5246 C.ar 1 UNL111111 -0.1391 20 C 2.6004 0.2031 -0.4929 C.ar 1 UNL111111 -0.1109 21 C 3.5091 -1.9955 -1.0415 C.ar 1 UNL111111 -0.2416 22 C 3.6666 -0.7021 -0.5232 C.ar 1 UNL111111 0.2348 23 H -5.2542 0.4116 0.0691 H 1 UNL111111 0.1652 24 H -5.4303 0.7914 -1.6384 H 1 UNL111111 0.1824 25 HA -3.6910 2.6882 -1.3906 H 1 UNL111111 0.1819 26 H -3.2878 -0.7085 0.8982 H 1 UNL111111 0.1731 27 H -3.4550 0.5984 -3.1960 H 1 UNL111111 0.1642 28 H -1.3097 -0.5955 -3.6707 H 1 UNL111111 0.1784 29 H1 -5.3569 4.0968 -0.4130 H 1 UNL111111 0.2616 30 H2 -6.1285 2.8439 0.3229 H 1 UNL111111 0.2685 31 H 0.5068 0.4911 -0.9989 H 1 UNL111111 0.1860 32 H 2.1135 -3.4002 -1.9218 H 1 UNL111111 0.1807 33 H 4.3519 -2.6828 -1.0572 H 1 UNL111111 0.1671 34 H -1.6290 2.3976 1.3278 H 1 UNL111111 0.3604 35 H 5.5501 -1.0088 -0.0893 H 1 UNL111111 0.3304 @BOND 1 28 15 1 2 27 12 1 3 15 12 ar 4 15 13 ar 5 12 10 ar 6 3 13 1 7 3 17 1 8 32 19 1 9 13 14 ar 10 24 8 1 11 19 17 ar 12 19 21 ar 13 17 18 ar 14 25 9 1 15 10 8 1 16 10 11 ar 17 33 21 1 18 21 22 ar 19 31 18 1 20 18 20 ar 21 8 9 1 22 8 23 1 23 9 7 1 24 9 16 1 25 22 20 ar 26 22 6 1 27 20 2 1 28 7 29 1 29 7 30 1 30 14 11 ar 31 14 1 1 32 11 26 1 33 35 6 1 34 4 16 1 35 4 34 1 36 16 5 2