@MOLECULE 3-{2-[(1e)-3-amino-3-carboxy-1-propen-1-yl]-1,3,3-trimethyl-2,3-dihydro-1h-imidazol-3-ium-4-yl}alanine 23 22 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -7.0853 -2.2896 0.3777 O.2 1 UNL1 -0.3172 2 O -5.5013 -0.5806 0.5452 O.2 1 UNL1 -0.3470 3 O 4.0797 -4.2969 0.4766 O.2 2 UNL2 -0.3248 4 O 4.3724 -1.9802 0.5440 O.2 2 UNL2 -0.3417 5 N 1.0867 1.2741 1.5723 N.3 1 UNL1 -0.4038 6 N 0.1224 2.9036 0.0049 N.3 1 UNL1 -0.4844 7 N -3.7844 -1.3952 -1.6873 N.1 1 UNL1 -0.1622 8 N 4.4974 -0.3443 -2.4018 N.1 1 UNL1 -0.2227 9 C 1.2839 2.0468 0.4106 C.3 1 UNL1 -0.1029 10 C -1.7197 1.6068 -0.7945 C.1 1 UNL1 -0.1636 11 C -1.1139 2.8358 -0.4923 C.3 1 UNL1 0.3418 12 C 0.3902 1.1279 2.7251 C.3 1 UNL1 0.0813 13 C 1.4770 0.1745 2.2658 C.3 1 UNL1 0.1096 14 C -2.3925 0.6346 -1.0918 C.1 1 UNL1 0.0246 15 C 2.1073 1.4851 -0.6627 C.2 1 UNL1 -0.1245 16 C 1.1018 3.6743 0.5289 C.3 1 UNL1 0.5858 17 C -3.1471 -0.4641 -1.4192 C.1 1 UNL1 0.1507 18 C 3.0589 0.5612 -0.4659 C.2 1 UNL1 -0.1396 19 C -6.2885 -1.4401 0.4553 C.1 1 UNL1 0.6641 20 C 3.8489 0.0680 -1.5356 C.1 1 UNL1 0.1207 21 C 4.2238 -3.1387 0.5121 C.1 2 UNL2 0.6665 22 H 1.9127 1.8933 -1.6618 H 1 UNL1 0.1740 23 H 3.2808 0.1250 0.5238 H 1 UNL1 0.2152 @BOND 1 8 20 3 2 7 17 3 3 22 15 1 4 20 18 1 5 17 14 1 6 14 10 3 7 10 11 1 8 15 18 2 9 15 9 1 10 11 6 1 11 18 23 1 12 6 9 1 13 6 16 1 14 1 19 2 15 9 16 1 16 9 5 1 17 19 2 2 18 3 21 2 19 21 4 2 20 5 13 1 21 5 12 1 22 13 12 1