@MOLECULE 1-[1-(2-cyanobenzyl)-5-methyl-4,6-dioxo-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazol-2-yl]-3-piperidinaminium 27 30 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.6289 -0.9350 0.0826 C.3 1 UNL1 0.0225 2 CA -1.5777 -2.3590 -0.2989 C.2 1 UNL1 -0.2006 3 N -0.2614 -0.6056 0.2700 N.pl3 1 UNL1 -0.3386 4 C 0.4959 -1.8037 0.0639 C.cat 1 UNL1 0.3372 5 C -2.5625 -0.0194 0.4456 C.3 1 UNL1 0.4028 6 N -0.2238 -2.8449 -0.2669 N.2 1 UNL1 -0.2548 7 N -3.9102 -0.1183 0.2771 N.1 1 UNL1 -0.5834 8 C -2.5922 -3.1634 -0.6269 C.1 1 UNL1 0.5221 9 N 1.8603 -1.4071 0.2033 N.pl3 1 UNL1 -0.0941 10 C 0.5328 0.5302 0.2771 C.3 1 UNL1 0.4285 11 N 2.9466 2.5182 -1.7211 N.1 1 UNL1 -0.2605 12 C -0.0433 1.8063 0.1049 C.ar 1 UNL1 -0.2514 13 C 1.9605 2.6725 -1.1328 C.1 1 UNL1 0.1357 14 O -2.1657 1.0958 1.1397 O.3 1 UNL1 -0.2866 15 O -3.4806 -3.8396 -0.9036 O.2 1 UNL1 -0.1328 16 C 1.8645 0.0394 0.3909 C.3 1 UNL1 -0.2453 17 C 0.7183 2.8967 -0.4848 C.ar 1 UNL1 0.0769 18 N 3.9934 1.1830 1.2112 N.1 1 UNL1 -0.1878 19 C -5.0964 -0.0089 0.1956 C.1 1 UNL1 0.4276 20 C 3.0273 0.6775 0.8173 C.1 1 UNL1 0.1236 21 C 2.8850 -2.1665 0.1107 C.1 1 UNL1 0.4727 22 C 3.9042 -2.9016 0.0415 C.1 1 UNL1 -0.6446 23 C -1.4357 2.0348 0.4171 C.ar 1 UNL1 0.2521 24 C 0.1108 4.1215 -0.5727 C.ar 1 UNL1 -0.2566 25 C 4.9857 -3.6494 -0.0385 C.3 1 UNL1 0.6644 26 C -2.0180 3.2438 0.1589 C.ar 1 UNL1 -0.3193 27 C -1.1457 4.1258 -0.2349 C.ar 1 UNL1 0.1906 @BOND 1 11 13 3 2 13 17 1 3 15 8 2 4 8 2 2 5 24 17 ar 6 24 27 ar 7 17 12 ar 8 2 6 1 9 2 1 1 10 6 4 2 11 27 26 ar 12 25 22 1 13 22 21 3 14 4 9 1 15 4 3 1 16 1 3 1 17 1 5 1 18 12 10 1 19 12 23 ar 20 21 9 1 21 26 23 ar 22 19 7 3 23 9 16 1 24 3 10 1 25 7 5 1 26 10 16 1 27 16 20 1 28 23 14 1 29 5 14 1 30 20 18 3