@MOLECULE n~5~-(phosphonoacetyl)-l-ornithine 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 P -3.8794 0.2796 0.0244 P.3 1 UNL11111111 0.2842 2 OXT 5.3293 -0.6617 0.6453 O.3 1 UNL11111111 -0.5641 3 O -1.3439 -0.9262 -1.2814 O.2 1 UNL11111111 -0.4896 4 O -3.2791 1.3769 -0.9801 O.3 1 UNL11111111 -0.3891 5 O -4.3720 1.2111 1.2359 O.3 1 UNL11111111 -0.3939 6 O 5.2217 0.6180 -1.1732 O.2 1 UNL11111111 -0.5067 7 O -4.9066 -0.5877 -0.5446 O.2 1 UNL11111111 -0.3312 8 N -0.2253 -1.4266 0.6104 N.am 1 UNL11111111 -0.6344 9 N 3.0456 2.1103 -0.0516 N.3 1 UNL11111111 -0.6256 10 C 1.9488 -0.7286 -0.4017 C.3 1 UNL11111111 -0.3135 11 C 2.5088 -0.1313 0.8905 C.3 1 UNL11111111 -0.2825 12 C 0.9536 -1.8738 -0.1357 C.3 1 UNL11111111 -0.0530 13 CA 3.5888 0.9382 0.6412 C.3 1 UNL11111111 -0.0057 14 C -2.4056 -0.4031 0.8740 C.3 1 UNL11111111 -0.2805 15 C -1.3223 -0.9053 -0.0726 C.2 1 UNL11111111 0.6268 16 C 4.7667 0.3163 -0.1038 C.2 1 UNL11111111 0.5809 17 H 2.7649 -1.1004 -1.0512 H 1 UNL11111111 0.1494 18 H 1.4279 0.0534 -0.9955 H 1 UNL11111111 0.1624 19 H 1.6901 0.3293 1.4808 H 1 UNL11111111 0.1596 20 H 2.9430 -0.9316 1.5237 H 1 UNL11111111 0.1570 21 H 0.6201 -2.2982 -1.1187 H 1 UNL11111111 0.1694 22 H 1.4401 -2.6996 0.4278 H 1 UNL11111111 0.1335 23 HA 3.9797 1.3024 1.6387 H 1 UNL11111111 0.1782 24 H -0.1151 -1.3208 1.6019 H 1 UNL11111111 0.3005 25 H -2.7621 -1.2519 1.5385 H 1 UNL11111111 0.2084 26 H -1.9864 0.3990 1.5548 H 1 UNL11111111 0.2086 27 H1 2.4091 1.8592 -0.7932 H 1 UNL11111111 0.2632 28 H2 3.7777 2.7025 -0.4189 H 1 UNL11111111 0.2690 29 HXT 6.1107 -1.0953 0.2227 H 1 UNL11111111 0.3584 30 H -3.5130 1.1039 -1.9383 H 1 UNL11111111 0.3344 31 H -5.2095 1.7169 0.9527 H 1 UNL11111111 0.3257 @BOND 1 30 4 1 2 3 15 2 3 6 16 2 4 21 12 1 5 17 10 1 6 18 10 1 7 4 1 1 8 27 9 1 9 7 1 2 10 28 9 1 11 10 12 1 12 10 11 1 13 12 22 1 14 12 8 1 15 16 13 1 16 16 2 1 17 15 8 am 18 15 14 1 19 9 13 1 20 1 14 1 21 1 5 1 22 29 2 1 23 8 24 1 24 13 11 1 25 13 23 1 26 14 25 1 27 14 26 1 28 11 19 1 29 11 20 1 30 31 5 1