@MOLECULE n~2~-(2,4,6-trinitrophenyl)-l-lysine 40 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 CA 1.5613 -0.3035 1.2600 C.3 1 LYS1 -0.0050 2 C -2.8700 1.0462 -0.4580 C.ar 0 UNK0 0.1138 3 C -2.4066 -1.3329 -0.4490 C.ar 0 UNK0 0.1111 4 CB 3.0044 0.1495 0.9676 C.3 1 LYS1 -0.2821 5 CG 3.3996 -0.1883 -0.4736 C.3 1 LYS1 -0.2699 6 CD 4.8469 0.2319 -0.7398 C.3 1 LYS1 -0.2796 7 CE 5.2426 -0.1161 -2.1867 C.3 1 LYS1 -0.1011 8 H 0.8651 1.5808 0.6128 H 1 LYS1 0.3658 9 HZ1 7.2953 -0.1057 -1.8640 H 1 LYS1 0.2456 10 HZ2 6.8802 0.2873 -3.3979 H 1 LYS1 0.2496 11 C -0.5763 0.2550 0.0268 C.ar 0 UNK0 0.3924 12 C -1.5242 1.3220 -0.2433 C.ar 0 UNK0 -0.2911 13 C -1.0543 -1.0698 -0.2708 C.ar 0 UNK0 -0.2927 14 C -3.3201 -0.2761 -0.4987 C.ar 0 UNK0 -0.2478 15 O 0.0452 3.0039 -0.0722 O.2 0 UNK0 -0.4626 16 O 0.9430 -1.9140 -0.9938 O.2 0 UNK0 -0.4241 17 O -5.0815 -1.7222 -0.6845 O.2 0 UNK0 -0.3983 18 O 0.5870 0.6696 3.2968 O.2 1 LYS1 -0.4622 19 OXT 1.9492 -1.1027 3.4357 O.3 1 LYS1 -0.5410 20 C 1.2815 -0.1449 2.7581 C.2 1 LYS1 0.5823 21 HXT 1.8171 -1.0642 4.4201 H 1 LYS1 0.3675 22 NZ 6.6176 0.3744 -2.4308 N.3 1 LYS1 -0.6488 23 O -1.9871 3.5485 -0.4878 O.2 0 UNK0 -0.3509 24 O -0.5443 -3.3029 -0.2908 O.2 0 UNK0 -0.3720 25 O -5.4940 0.3930 -0.7436 O.2 0 UNK0 -0.3944 26 N 0.6094 0.5689 0.5669 N.pl3 1 LYS1 -0.4030 27 N -1.1345 2.7113 -0.2652 N.pl3 0 UNK0 0.6643 28 N -0.1563 -2.1727 -0.5237 N.pl3 0 UNK0 0.6466 29 N -4.7321 -0.5543 -0.6537 N.pl3 0 UNK0 0.6542 30 H -3.5947 1.8745 -0.5980 H 0 UNK0 0.2192 31 H -2.7609 -2.3739 -0.5840 H 0 UNK0 0.2147 32 HA 1.4629 -1.3899 0.9955 H 1 LYS1 0.2063 33 HB1 3.1308 1.2345 1.1563 H 1 LYS1 0.1600 34 HB2 3.6934 -0.3614 1.6760 H 1 LYS1 0.1741 35 HG1 3.2762 -1.2745 -0.6634 H 1 LYS1 0.1569 36 HG2 2.7183 0.3121 -1.1898 H 1 LYS1 0.1510 37 HD1 4.9786 1.3211 -0.5801 H 1 LYS1 0.1596 38 HD2 5.5347 -0.2608 -0.0286 H 1 LYS1 0.1389 39 HE1 5.1327 -1.2069 -2.3639 H 1 LYS1 0.1102 40 HE2 4.5621 0.4000 -2.9001 H 1 LYS1 0.1424 @BOND 1 10 22 1 2 40 7 1 3 22 7 1 4 22 9 1 5 39 7 1 6 7 6 1 7 36 5 1 8 16 28 2 9 25 29 2 10 6 37 1 11 6 5 1 12 6 38 1 13 17 29 2 14 35 5 1 15 29 14 1 16 30 2 1 17 31 3 1 18 28 24 2 19 28 13 1 20 14 2 ar 21 14 3 ar 22 23 27 2 23 5 4 1 24 2 12 ar 25 3 13 ar 26 13 11 ar 27 27 12 1 28 27 15 2 29 12 11 ar 30 11 26 1 31 26 8 1 32 26 1 1 33 4 33 1 34 4 1 1 35 4 34 1 36 32 1 1 37 1 20 1 38 20 18 2 39 20 19 1 40 19 21 1