@MOLECULE n-acetyl-o-(4-hydroxy-3,5-dinitrophenyl)-l-tyrosine 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.8427 1.6975 -0.1872 C.ar 1 UNL111 -0.0135 2 C -2.5019 2.0741 1.1166 C.ar 1 UNL111 -0.1094 3 C -1.1668 2.2012 1.4830 C.ar 1 UNL111 -0.1889 4 C -0.1957 1.9501 0.5150 C.ar 1 UNL111 0.1842 5 C -0.5058 1.6296 -0.8035 C.ar 1 UNL111 -0.2341 6 C -1.8485 1.5079 -1.1498 C.ar 1 UNL111 -0.1310 7 C -4.2726 1.4151 -0.5245 C.3 1 UNL111 -0.3155 8 CA -4.6450 0.0183 0.0354 C.3 1 UNL111 0.0399 9 C -6.1339 -0.2067 -0.1969 C.2 1 UNL111 0.6004 10 OXT -7.0150 -0.2003 0.6153 O.2 1 UNL111 -0.4709 11 O -6.3850 -0.4020 -1.5175 O.3 1 UNL111 -0.5725 12 N -3.8978 -1.0566 -0.6047 N.am 1 UNL111 -0.6212 13 C -2.7748 -1.5838 0.0285 C.2 1 UNL111 0.6208 14 C -2.0060 -2.5988 -0.7621 C.3 1 UNL111 -0.5310 15 O -2.4844 -1.2314 1.1507 O.2 1 UNL111 -0.5248 16 O 1.1124 2.1263 0.9364 O.3 1 UNL111 -0.2834 17 C 1.9792 1.1326 0.5519 C.ar 1 UNL111 0.0911 18 C 1.6792 -0.2181 0.6679 C.ar 1 UNL111 -0.0534 19 C 2.6679 -1.1608 0.3553 C.ar 1 UNL111 -0.2551 20 N 2.3384 -2.5593 0.4464 N.pl3 1 UNL111 0.6593 21 O 3.2491 -3.3858 0.3227 O.2 1 UNL111 -0.4630 22 O 1.1826 -2.8857 0.6216 O.2 1 UNL111 -0.3471 23 C 3.9610 -0.7422 -0.0467 C.ar 1 UNL111 0.3725 24 O 4.9468 -1.5776 -0.3302 O.3 1 UNL111 -0.3755 25 C 4.2265 0.6453 -0.1689 C.ar 1 UNL111 -0.1930 26 N 5.5210 1.1383 -0.6131 N.pl3 1 UNL111 0.6434 27 O 6.4097 0.3510 -0.8628 O.2 1 UNL111 -0.3415 28 O 5.6369 2.3521 -0.7178 O.2 1 UNL111 -0.4184 29 C 3.2378 1.5779 0.1322 C.ar 1 UNL111 -0.0190 30 H -3.2834 2.2402 1.8589 H 1 UNL111 0.1638 31 H -0.8784 2.4683 2.4978 H 1 UNL111 0.1772 32 H 0.2780 1.4770 -1.5400 H 1 UNL111 0.1682 33 H -2.1199 1.2495 -2.1722 H 1 UNL111 0.1546 34 H -4.4514 1.4489 -1.6189 H 1 UNL111 0.1675 35 H -4.9438 2.1874 -0.0944 H 1 UNL111 0.1682 36 HA -4.4480 -0.0063 1.1527 H 1 UNL111 0.2089 37 H -7.3397 -0.5643 -1.7224 H 1 UNL111 0.3617 38 H -4.1192 -1.2548 -1.5676 H 1 UNL111 0.3233 39 H -1.1857 -3.0150 -0.1468 H 1 UNL111 0.2021 40 H -2.6313 -3.4464 -1.0739 H 1 UNL111 0.1798 41 H -1.5454 -2.1633 -1.6576 H 1 UNL111 0.1722 42 H 0.6806 -0.5433 1.0011 H 1 UNL111 0.2134 43 H 4.6655 -2.5564 -0.1780 H 1 UNL111 0.3766 44 H 3.4346 2.6587 0.0477 H 1 UNL111 0.2130 @BOND 1 33 6 1 2 37 11 1 3 41 14 1 4 34 7 1 5 38 12 1 6 32 5 1 7 11 9 1 8 6 5 ar 9 6 1 ar 10 40 14 1 11 27 26 2 12 5 4 ar 13 14 39 1 14 14 13 1 15 28 26 2 16 26 25 1 17 12 13 am 18 12 8 1 19 7 1 1 20 7 35 1 21 7 8 1 22 24 43 1 23 24 23 1 24 9 8 1 25 9 10 2 26 1 2 ar 27 25 23 ar 28 25 29 ar 29 23 19 ar 30 13 15 2 31 8 36 1 32 44 29 1 33 29 17 ar 34 21 20 2 35 19 20 1 36 19 18 ar 37 20 22 2 38 4 16 1 39 4 3 ar 40 17 18 ar 41 17 16 1 42 18 42 1 43 2 3 ar 44 2 30 1 45 3 31 1