@MOLECULE 4-iodophenylalanine 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 I -3.0089 0.1485 -0.0920 I 1 UNL111111 -0.0204 2 O 2.9285 1.5193 -1.0670 O.3 1 UNL111111 -0.5444 3 OXT 4.5718 1.7046 0.4336 O.2 1 UNL111111 -0.5121 4 N 5.3822 -0.9620 -0.3721 N.3 1 UNL111111 -0.6299 5 C 3.1840 -1.1734 0.6947 C.3 1 UNL111111 -0.2972 6 CA 3.9901 -0.5077 -0.4434 C.3 1 UNL111111 0.0110 7 C 1.7239 -0.8901 0.5384 C.ar 1 UNL111111 0.0085 8 C 1.0918 0.0277 1.3788 C.ar 1 UNL111111 -0.1562 9 C 0.9935 -1.5324 -0.4641 C.ar 1 UNL111111 -0.1533 10 C 3.8937 1.0072 -0.2730 C.2 1 UNL111111 0.5770 11 C -0.2598 0.3218 1.2082 C.ar 1 UNL111111 -0.1423 12 C -0.3572 -1.2450 -0.6450 C.ar 1 UNL111111 -0.1436 13 C -0.9665 -0.3139 0.1918 C.ar 1 UNL111111 -0.0673 14 H 3.5646 -0.8414 1.6828 H 1 UNL111111 0.1650 15 H 3.3790 -2.2705 0.6725 H 1 UNL111111 0.1832 16 HA 3.5619 -0.8076 -1.4398 H 1 UNL111111 0.1811 17 H 1.6537 0.5250 2.1695 H 1 UNL111111 0.1633 18 H 1.4817 -2.2585 -1.1138 H 1 UNL111111 0.1609 19 H1 5.8397 -0.6767 0.4825 H 1 UNL111111 0.2679 20 H2 5.9311 -0.6565 -1.1600 H 1 UNL111111 0.2611 21 H -0.7339 1.0457 1.8718 H 1 UNL111111 0.1665 22 H -0.9073 -1.7505 -1.4387 H 1 UNL111111 0.1641 23 H 2.8055 2.4980 -0.9755 H 1 UNL111111 0.3571 @BOND 1 16 6 1 2 22 12 1 3 20 4 1 4 18 9 1 5 2 23 1 6 2 10 1 7 12 9 ar 8 12 13 ar 9 9 7 ar 10 6 4 1 11 6 10 1 12 6 5 1 13 4 19 1 14 10 3 2 15 1 13 1 16 13 11 ar 17 7 5 1 18 7 8 ar 19 15 5 1 20 5 14 1 21 11 8 ar 22 11 21 1 23 8 17 1