@MOLECULE l-3-iodo-alpha-methyltyrosine 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 I -2.4839 0.7254 0.0719 I 1 UNL111111 0.0301 2 O 2.0915 0.9658 -1.5785 O.3 1 UNL111111 -0.5354 3 O 2.7499 2.4297 -0.0327 O.2 1 UNL111111 -0.5255 4 O -2.1781 -2.4154 -0.6655 O.3 1 UNL111111 -0.4568 5 N 4.8398 0.6593 0.7114 N.3 1 UNL111111 -0.6565 6 C 3.6070 0.1398 0.0965 C.3 1 UNL111111 0.2010 7 C 2.7637 -0.5003 1.2322 C.3 1 UNL111111 -0.2962 8 C 1.4521 -1.0236 0.7446 C.ar 1 UNL111111 -0.0568 9 C 3.9554 -0.8603 -1.0039 C.3 1 UNL111111 -0.4599 10 C 2.7904 1.3115 -0.4777 C.2 1 UNL111111 0.5656 11 C 0.3484 -0.1693 0.6674 C.ar 1 UNL111111 -0.1101 12 C 1.3266 -2.3607 0.3615 C.ar 1 UNL111111 -0.0838 13 C -0.8724 -0.6347 0.1894 C.ar 1 UNL111111 -0.1577 14 C 0.1124 -2.8429 -0.1114 C.ar 1 UNL111111 -0.2939 15 C -0.9815 -1.9749 -0.2003 C.ar 1 UNL111111 0.2780 16 H 3.3731 -1.3062 1.6985 H 1 UNL111111 0.1780 17 H 2.6163 0.2384 2.0498 H 1 UNL111111 0.1673 18 H 4.4934 -0.3909 -1.8355 H 1 UNL111111 0.1549 19 H 3.0469 -1.3122 -1.4307 H 1 UNL111111 0.1765 20 H 4.5836 -1.6713 -0.6131 H 1 UNL111111 0.1639 21 H 4.6706 1.4645 1.2989 H 1 UNL111111 0.2739 22 H 5.5540 0.8789 0.0373 H 1 UNL111111 0.2625 23 H 0.4680 0.8711 0.9850 H 1 UNL111111 0.1727 24 H 2.1849 -3.0298 0.4307 H 1 UNL111111 0.1583 25 H 0.0133 -3.8817 -0.4116 H 1 UNL111111 0.1634 26 H 1.5342 1.7002 -1.9448 H 1 UNL111111 0.3545 27 H -2.1508 -3.3719 -0.9168 H 1 UNL111111 0.3321 @BOND 1 26 2 1 2 18 9 1 3 2 10 1 4 19 9 1 5 9 20 1 6 9 6 1 7 27 4 1 8 4 15 1 9 10 3 2 10 10 6 1 11 25 14 1 12 15 14 ar 13 15 13 ar 14 14 12 ar 15 22 5 1 16 1 13 1 17 6 5 1 18 6 7 1 19 13 11 ar 20 12 24 1 21 12 8 ar 22 11 8 ar 23 11 23 1 24 5 21 1 25 8 7 1 26 7 16 1 27 7 17 1