@MOLECULE n-{[(1s)-1-carboxy-2-(4-hydroxy-3-iodophenyl)ethyl]carbamoyl}-l-glutamic acid 43 43 0 0 0 SMALL USER_CHARGES @ATOM 1 I -3.6421 -1.2836 0.8640 I 1 UNK111111 0.0226 2 C -2.4156 -0.1165 -0.3987 C.ar 1 UNK111111 -0.1987 3 C -2.0652 1.1623 0.0377 C.ar 1 UNK111111 -0.1146 4 C -1.9357 -0.5674 -1.6281 C.ar 1 UNK111111 0.2689 5 O -2.1166 -1.8016 -2.1710 O.3 1 UNK111111 -0.4886 6 C -1.1507 0.2646 -2.4428 C.ar 1 UNK111111 -0.2296 7 C -0.8190 1.5346 -2.0016 C.ar 1 UNK111111 -0.0840 8 C -1.2605 1.9829 -0.7497 C.ar 1 UNK111111 -0.0552 9 C -0.8559 3.3311 -0.2401 C.3 1 UNK111111 -0.3075 10 C 0.6852 3.4478 -0.1243 C.3 1 UNK111111 0.0469 11 C 0.9963 4.6546 0.7542 C.2 1 UNK111111 0.6044 12 O 0.9874 4.7164 1.9530 O.2 1 UNK111111 -0.4906 13 O 1.2760 5.7266 -0.0208 O.3 1 UNK111111 -0.5495 14 N 1.2932 2.2895 0.5227 N.am 1 UNK111111 -0.6161 15 C 1.8730 1.3281 -0.3006 C.2 0 UNK0 0.7161 16 O 2.0743 1.5268 -1.4843 O.2 0 UNK0 -0.5514 17 N 2.2832 0.1418 0.3373 N.am 1 UNK1 -0.5949 18 C 2.4587 -1.0170 -0.5484 C.3 1 UNK1 0.0258 19 C 1.1013 -1.7104 -0.6743 C.2 1 UNK1 0.5852 20 O 0.8934 -2.1481 -1.9287 O.3 1 UNK1 -0.5389 21 O 0.2839 -1.8285 0.2009 O.2 1 UNK1 -0.5159 22 C 3.4708 -2.0031 0.0530 C.3 1 UNK1 -0.2670 23 C 4.8646 -1.3758 0.0798 C.3 1 UNK1 -0.3366 24 C 5.8412 -2.3111 0.7126 C.2 1 UNK1 0.6459 25 O 5.6634 -3.4147 1.1543 O.2 1 UNK1 -0.5084 26 O 7.0765 -1.7425 0.7450 O.3 1 UNK1 -0.5712 27 H -2.4125 1.5336 1.0051 H 1 UNK1 0.1684 28 H -2.7336 -2.3819 -1.6630 H 1 UNK1 0.3415 29 H -0.8030 -0.1076 -3.4074 H 1 UNK1 0.1869 30 H -0.1880 2.1759 -2.6231 H 1 UNK1 0.1772 31 H -1.2317 4.1262 -0.9217 H 1 UNK1 0.1745 32 H -1.3306 3.5413 0.7423 H 1 UNK1 0.1652 33 H 1.1367 3.5880 -1.1536 H 1 UNK1 0.2106 34 H 1.4917 6.5475 0.4899 H 1 UNK1 0.3591 35 H 1.0486 2.1148 1.4860 H 1 UNK1 0.3293 36 H 1.9179 -0.0816 1.2594 H 1 UNK1 0.3149 37 H 2.8055 -0.6676 -1.5675 H 1 UNK1 0.2113 38 H -0.0476 -2.4368 -2.1015 H 1 UNK1 0.3737 39 H 3.1661 -2.3130 1.0759 H 1 UNK1 0.1722 40 H 3.4810 -2.9421 -0.5423 H 1 UNK1 0.1724 41 H 5.2056 -1.1022 -0.9440 H 1 UNK1 0.1873 42 H 4.8508 -0.4049 0.6321 H 1 UNK1 0.2013 43 H 7.7675 -2.3132 1.1602 H 1 UNK1 0.3569 @BOND 1 29 6 1 2 30 7 1 3 6 7 ar 4 6 4 ar 5 5 28 1 6 5 4 1 7 38 20 1 8 7 8 ar 9 20 19 1 10 4 2 ar 11 37 18 1 12 16 15 2 13 33 10 1 14 41 23 1 15 31 9 1 16 8 9 1 17 8 3 ar 18 19 18 1 19 19 21 2 20 18 22 1 21 18 17 1 22 40 22 1 23 2 3 ar 24 2 1 1 25 15 17 am 26 15 14 am 27 9 10 1 28 9 32 1 29 10 14 1 30 10 11 1 31 13 34 1 32 13 11 1 33 3 27 1 34 22 23 1 35 22 39 1 36 23 42 1 37 23 24 1 38 17 36 1 39 14 35 1 40 24 26 1 41 24 25 2 42 26 43 1 43 11 12 2