@MOLECULE n-(2,4,6-trinitrophenyl)-l-glutamic acid 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 O 0.1671 -1.8880 -1.8551 O.3 1 GLU111 -0.4591 2 OXT 2.2318 -2.7136 -1.6063 O.2 1 GLU111 -0.2197 3 OE1 5.9965 1.4155 0.6297 O.3 1 GLU111 -0.4844 4 OE2 4.6317 0.4601 2.1142 O.2 1 GLU111 -0.2893 5 O -1.7958 3.7206 -0.3671 O.2 0 UNK0 -0.1616 6 O -0.7767 -3.0916 0.8312 O.2 0 UNK0 -0.1293 7 O 0.1757 3.0252 -0.8292 O.2 0 UNK0 -0.3349 8 O 0.9259 -1.7884 0.9832 O.2 0 UNK0 -0.2985 9 O -5.4423 0.8433 0.3765 O.2 0 UNK0 -0.1976 10 O -5.1256 -1.2475 0.7963 O.2 0 UNK0 -0.1218 11 N 0.6836 0.5190 -0.8165 N.pl3 1 GLU1 -0.4726 12 N -0.9942 2.8163 -0.4911 N.pl3 0 UNK0 0.1048 13 N -0.2509 -1.9976 0.7297 N.pl3 0 UNK0 0.0987 14 N -4.7232 -0.1314 0.5165 N.pl3 0 UNK0 -0.0646 15 CA 1.8186 -0.3708 -1.0912 C.3 1 GLU1 0.2901 16 CB 2.8445 -0.3461 0.0571 C.3 1 GLU1 -0.7084 17 C -0.5134 0.3300 -0.2420 C.ar 0 UNK0 -0.0952 18 CG 3.9556 0.6651 -0.2229 C.3 1 GLU1 -0.3063 19 C -1.4271 1.4669 -0.2334 C.ar 0 UNK0 0.2926 20 C -1.0659 -0.8799 0.3129 C.ar 0 UNK0 0.4405 21 C 1.4727 -1.7940 -1.5011 C.2 1 GLU1 0.1199 22 C -2.7888 1.3036 0.0103 C.ar 0 UNK0 -0.6535 23 C -2.4302 -1.0323 0.5223 C.ar 0 UNK0 -0.6635 24 C -3.2987 0.0475 0.3318 C.ar 0 UNK0 0.5991 25 CD 4.8375 0.7990 0.9814 C.2 1 GLU1 0.3094 26 HA 2.3055 0.0659 -2.0295 H 1 GLU1 0.1552 27 HB1 3.2760 -1.3623 0.2206 H 1 GLU1 0.3505 28 HB2 2.3547 -0.1147 1.0331 H 1 GLU1 0.3726 29 H 0.9193 1.5141 -1.0627 H 1 GLU1 0.4824 30 HG1 3.5447 1.6686 -0.4733 H 1 GLU1 0.2134 31 HG2 4.5654 0.3640 -1.1050 H 1 GLU1 0.2258 32 H -3.4753 2.1734 -0.0453 H 0 UNK0 0.4211 33 H -2.8386 -2.0046 0.8673 H 0 UNK0 0.4377 34 H -0.0990 -2.7945 -2.1670 H 1 GLU1 0.3894 35 HE1 6.6241 1.5454 1.3836 H 1 GLU1 0.3572 @BOND 1 34 1 1 2 26 15 1 3 1 21 1 4 2 21 2 5 21 15 1 6 31 18 1 7 15 11 1 8 15 16 1 9 29 11 1 10 7 12 2 11 11 17 1 12 12 5 2 13 12 19 1 14 30 18 1 15 17 19 ar 16 17 20 ar 17 19 22 ar 18 18 16 1 19 18 25 1 20 32 22 1 21 22 24 ar 22 16 27 1 23 16 28 1 24 20 23 ar 25 20 13 1 26 24 14 1 27 24 23 ar 28 9 14 2 29 14 10 2 30 23 33 1 31 3 25 1 32 3 35 1 33 13 6 2 34 13 8 2 35 25 4 2