@MOLECULE 2-[(carboxycarbonyl)amino]-5-iodobenzoic acid 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.6680 -1.4096 0.0296 C.ar 1 UNL111111 -0.0472 2 C 0.7160 -1.3476 0.0290 C.ar 1 UNL111111 -0.2508 3 C 1.3810 -0.1065 0.0046 C.ar 1 UNL111111 0.3041 4 C 0.6082 1.0812 -0.0313 C.ar 1 UNL111111 -0.2625 5 C -0.7912 1.0045 -0.0292 C.ar 1 UNL111111 -0.0235 6 C -1.4170 -0.2309 0.0018 C.ar 1 UNL111111 -0.1569 7 C 1.2350 2.4051 -0.0779 C.2 1 UNL111111 0.6700 8 O 2.4190 2.6630 -0.1227 O.2 1 UNL111111 -0.5416 9 O 0.3299 3.4114 -0.0637 O.3 1 UNL111111 -0.5363 10 N 2.7791 -0.0056 0.0140 N.am 1 UNL111111 -0.5435 11 C 3.6657 -1.0744 0.0614 C.2 1 UNL111111 0.5148 12 O 3.3677 -2.2379 0.0995 O.2 1 UNL111111 -0.4057 13 C 5.1201 -0.5861 0.0854 C.2 1 UNL111111 0.5367 14 O 5.5250 0.4051 0.6243 O.2 1 UNL111111 -0.4459 15 O 5.8979 -1.4369 -0.6017 O.3 1 UNL111111 -0.4859 16 I -3.5260 -0.3388 0.0046 I 1 UNL111111 0.0102 17 H -1.1529 -2.3903 0.0540 H 1 UNL111111 0.1692 18 H 1.2839 -2.2837 0.0481 H 1 UNL111111 0.2098 19 H -1.3703 1.9375 -0.0516 H 1 UNL111111 0.1890 20 H 0.7532 4.3105 -0.0956 H 1 UNL111111 0.3658 21 H 3.1652 0.9633 0.0156 H 1 UNL111111 0.3728 22 H 6.8608 -1.1779 -0.5980 H 1 UNL111111 0.3572 @BOND 1 15 22 1 2 15 13 1 3 8 7 2 4 20 9 1 5 7 9 1 6 7 4 1 7 19 5 1 8 4 5 ar 9 4 3 ar 10 5 6 ar 11 6 16 1 12 6 1 ar 13 3 10 1 14 3 2 ar 15 10 21 1 16 10 11 am 17 2 1 ar 18 2 18 1 19 1 17 1 20 11 13 1 21 11 12 2 22 13 14 2