@MOLECULE n-acetyl-3,5-diiodo-o-(4-nitrobenzyl)-l-tyrosine 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 I -1.5194 3.3529 0.3965 I 1 UNL111111 0.0267 2 I 1.5599 -1.9547 0.9616 I 1 UNL111111 0.0482 3 O 0.9437 1.2461 0.4631 O.3 1 UNL111111 -0.3424 4 O -6.6009 -2.1978 -0.5595 O.3 1 UNL111111 -0.5711 5 OXT -5.4800 -4.0860 -0.1720 O.2 1 UNL111111 -0.4760 6 O -2.3800 -1.0136 -2.1886 O.2 1 UNL111111 -0.5316 7 O 7.3339 -0.9678 -1.7580 O.2 1 UNL111111 -0.4051 8 O 7.4933 -0.2726 0.2714 O.2 1 UNL111111 -0.4010 9 N -4.4589 -0.8739 -1.3114 N.am 1 UNL111111 -0.6164 10 N 6.8610 -0.4496 -0.7583 N.pl3 1 UNL111111 0.6221 11 C -3.9274 -1.5494 1.0343 C.3 1 UNL111111 -0.3080 12 CA -4.2310 -2.0028 -0.4200 C.3 1 UNL111111 0.0443 13 C -2.6314 -0.8026 1.0239 C.ar 1 UNL111111 0.0127 14 C -1.4248 -1.5044 1.0587 C.ar 1 UNL111111 -0.1371 15 C -2.6355 0.5864 0.8883 C.ar 1 UNL111111 -0.1581 16 C -0.2289 0.5547 0.6422 C.ar 1 UNL111111 0.1748 17 C -5.4575 -2.9042 -0.3750 C.2 1 UNL111111 0.6001 18 C -1.4367 1.2606 0.6828 C.ar 1 UNL111111 -0.1158 19 C -0.2247 -0.8253 0.8768 C.ar 1 UNL111111 -0.1097 20 C 1.4002 1.2349 -0.8997 C.3 1 UNL111111 -0.0691 21 C 2.8313 0.7947 -0.8667 C.ar 1 UNL111111 0.0302 22 C -3.4425 -0.4313 -2.1477 C.2 1 UNL111111 0.6208 23 C 3.3718 0.1071 -1.9561 C.ar 1 UNL111111 -0.1834 24 C 3.6139 1.0779 0.2556 C.ar 1 UNL111111 -0.1528 25 C -3.7672 0.7847 -2.9643 C.3 1 UNL111111 -0.5285 26 C 4.7006 -0.3015 -1.9274 C.ar 1 UNL111111 -0.0776 27 C 4.9404 0.6644 0.2997 C.ar 1 UNL111111 -0.0801 28 C 5.4727 -0.0199 -0.7968 C.ar 1 UNL111111 -0.0870 29 H -4.7563 -0.9265 1.4279 H 1 UNL111111 0.1674 30 H -3.8789 -2.4352 1.7041 H 1 UNL111111 0.1759 31 HA -3.3561 -2.6141 -0.8089 H 1 UNL111111 0.2100 32 H -1.4477 -2.5878 1.2057 H 1 UNL111111 0.1802 33 H -3.5882 1.1179 0.9217 H 1 UNL111111 0.1709 34 H -5.3440 -0.3973 -1.2337 H 1 UNL111111 0.3274 35 H 1.3092 2.2889 -1.2365 H 1 UNL111111 0.1594 36 H 0.7664 0.5994 -1.5479 H 1 UNL111111 0.1551 37 H 2.7549 -0.1190 -2.8256 H 1 UNL111111 0.1667 38 H 3.1779 1.6117 1.1040 H 1 UNL111111 0.1814 39 H -2.9118 1.0436 -3.6112 H 1 UNL111111 0.1902 40 H -4.6327 0.6239 -3.6211 H 1 UNL111111 0.1780 41 H -3.9733 1.6618 -2.3360 H 1 UNL111111 0.1766 42 H 5.1372 -0.8413 -2.7734 H 1 UNL111111 0.1828 43 H 5.5587 0.8678 1.1788 H 1 UNL111111 0.1849 44 H -7.4187 -2.7556 -0.5543 H 1 UNL111111 0.3640 @BOND 1 40 25 1 2 39 25 1 3 25 41 1 4 25 22 1 5 37 23 1 6 42 26 1 7 6 22 2 8 22 9 am 9 23 26 ar 10 23 21 ar 11 26 28 ar 12 7 10 2 13 36 20 1 14 9 34 1 15 9 12 1 16 35 20 1 17 20 21 1 18 20 3 1 19 21 24 ar 20 31 12 1 21 28 10 1 22 28 27 ar 23 10 8 2 24 4 44 1 25 4 17 1 26 12 17 1 27 12 11 1 28 17 5 2 29 24 27 ar 30 24 38 1 31 27 43 1 32 1 18 1 33 3 16 1 34 16 18 ar 35 16 19 ar 36 18 15 ar 37 19 2 1 38 19 14 ar 39 15 33 1 40 15 13 ar 41 13 11 1 42 13 14 ar 43 11 29 1 44 11 30 1 45 14 32 1