@MOLECULE 4-methylphenylalanine 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 OXT 1.5576 -1.5157 1.1012 O.3 1 UNL11111111 -0.5427 2 O 3.2292 -1.2856 -0.3582 O.2 1 UNL11111111 -0.5188 3 N 3.1312 1.5472 0.1967 N.3 1 UNL11111111 -0.6329 4 C 1.0103 0.9639 -0.8992 C.3 1 UNL11111111 -0.2953 5 CA 1.9455 0.6897 0.3010 C.3 1 UNL11111111 0.0113 6 C -0.3965 0.5766 -0.5679 C.ar 1 UNL11111111 -0.0193 7 C -1.1383 1.3754 0.3059 C.ar 1 UNL11111111 -0.1512 8 C -0.9680 -0.5723 -1.1159 C.ar 1 UNL11111111 -0.1459 9 C -3.0116 -0.1380 0.1037 C.ar 1 UNL11111111 0.0400 10 C -2.4391 1.0188 0.6421 C.ar 1 UNL11111111 -0.1798 11 C -2.2727 -0.9271 -0.7791 C.ar 1 UNL11111111 -0.1761 12 C 2.3365 -0.7851 0.2739 C.2 1 UNL11111111 0.5781 13 C -4.4075 -0.5143 0.4685 C.3 1 UNL11111111 -0.4586 14 H 1.0617 2.0506 -1.1464 H 1 UNL11111111 0.1829 15 H 1.3786 0.4513 -1.8100 H 1 UNL11111111 0.1604 16 HA 1.4110 0.9274 1.2624 H 1 UNL11111111 0.1821 17 H -0.6958 2.2775 0.7253 H 1 UNL11111111 0.1536 18 H -0.3986 -1.1965 -1.8018 H 1 UNL11111111 0.1526 19 H -3.0128 1.6395 1.3260 H 1 UNL11111111 0.1498 20 H -2.7139 -1.8255 -1.2050 H 1 UNL11111111 0.1515 21 H1 3.7074 1.3199 -0.6011 H 1 UNL11111111 0.2684 22 H2 3.6958 1.5314 1.0303 H 1 UNL11111111 0.2591 23 H -5.1362 0.0720 -0.1119 H 1 UNL11111111 0.1619 24 H -4.6215 -1.5748 0.2785 H 1 UNL11111111 0.1563 25 H -4.6176 -0.3321 1.5319 H 1 UNL11111111 0.1581 26 HXT 1.7613 -2.4849 1.0951 H 1 UNL11111111 0.3544 @BOND 1 15 4 1 2 18 8 1 3 20 11 1 4 14 4 1 5 8 11 ar 6 8 6 ar 7 4 6 1 8 4 5 1 9 11 9 ar 10 21 3 1 11 6 7 ar 12 2 12 2 13 23 13 1 14 9 13 1 15 9 10 ar 16 3 5 1 17 3 22 1 18 12 5 1 19 12 1 1 20 24 13 1 21 5 16 1 22 7 10 ar 23 7 17 1 24 13 25 1 25 10 19 1 26 26 1 1