@MOLECULE 2-amino-3-{2-[4-amino-4-oxo-3-(trimethylammonio)butyl]-1h-imidazol-4-yl}propanoat 44 44 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.2463 0.3450 0.4095 O.2 1 UNL1 -0.5904 2 O 3.3530 -2.0787 -0.9170 O.co2 1 UNL1 -0.6796 3 OXT 1.4502 -1.1564 -0.2388 O.co2 1 UNL1 -0.8813 4 N -2.2237 -1.6262 0.2174 N.4 1 UNL1 0.0704 5 N 1.3925 1.2706 -1.0370 N.ar 1 UNL1 -0.3040 6 N -2.7594 1.9415 0.9722 N.am 1 UNL1 -0.6396 7 N 0.0292 2.4295 0.3220 N.ar 1 UNL1 -0.4781 8 N 4.8705 -0.8290 0.9590 N.3 1 UNL1 -0.6325 9 C -1.9299 -0.1502 -0.0585 C.3 1 UNL1 -0.1051 10 C -1.6791 0.1435 -1.5465 C.3 1 UNL1 -0.2871 11 C -2.5339 -1.7812 1.6839 C.3 1 UNL1 -0.3486 12 C -1.0102 -2.4550 -0.0912 C.3 1 UNL1 -0.3878 13 C -3.3794 -2.1507 -0.5837 C.3 1 UNL1 -0.3516 14 C -1.0417 1.5327 -1.7623 C.3 1 UNL1 -0.2588 15 C -3.0893 0.7338 0.4457 C.2 1 UNL1 0.5541 16 C 0.1043 1.7574 -0.8499 C.ar 1 UNL1 0.1507 17 C 2.1219 1.5805 0.1159 C.ar 1 UNL1 0.0807 18 C 3.4877 1.0688 0.3199 C.3 1 UNL1 -0.2810 19 C 1.2695 2.3331 0.9303 C.ar 1 UNL1 -0.1145 20 CA 3.4636 -0.4056 0.7998 C.3 1 UNL1 -0.0770 21 C 2.6940 -1.3161 -0.2188 C.2 1 UNL1 0.6875 22 H -0.9754 0.0784 0.5146 H 1 UNL1 0.2317 23 H -0.9837 -0.6201 -1.9658 H 1 UNL1 0.1824 24 H -2.6194 0.0822 -2.1285 H 1 UNL1 0.1571 25 H -3.4965 -1.2961 1.9454 H 1 UNL1 0.1943 26 H -2.6067 -2.8448 1.9646 H 1 UNL1 0.1744 27 H -1.7395 -1.3213 2.3025 H 1 UNL1 0.1891 28 H -0.0646 -2.0162 0.3553 H 1 UNL1 0.2763 29 H -0.7837 -2.4901 -1.1693 H 1 UNL1 0.1933 30 H -1.1048 -3.4818 0.2829 H 1 UNL1 0.1687 31 H -3.2074 -2.0228 -1.6645 H 1 UNL1 0.1765 32 H -4.3212 -1.6130 -0.3365 H 1 UNL1 0.2129 33 H -3.5382 -3.2248 -0.3879 H 1 UNL1 0.1690 34 H -1.8019 2.3342 -1.6143 H 1 UNL1 0.1734 35 H -0.7270 1.6319 -2.8258 H 1 UNL1 0.1723 36 H 1.6520 0.5248 -1.6667 H 1 UNL1 0.3467 37 H -3.4781 2.5751 1.2709 H 1 UNL1 0.3182 38 H -1.7994 2.3079 0.9328 H 1 UNL1 0.3706 39 H 4.1040 1.1459 -0.6016 H 1 UNL1 0.1698 40 H 4.0345 1.6739 1.0786 H 1 UNL1 0.1748 41 H 1.4595 2.7843 1.8804 H 1 UNL1 0.1757 42 HA 2.9346 -0.4654 1.7760 H 1 UNL1 0.1385 43 H1 5.2295 -1.1790 0.0738 H 1 UNL1 0.2682 44 H2 4.9447 -1.5840 1.6238 H 1 UNL1 0.2398 @BOND 1 35 14 1 2 24 10 1 3 23 10 1 4 14 34 1 5 14 10 1 6 14 16 1 7 36 5 1 8 31 13 1 9 10 9 1 10 29 12 1 11 5 16 ar 12 5 17 ar 13 2 21 ar 14 16 7 ar 15 39 18 1 16 13 33 1 17 13 32 1 18 13 4 1 19 3 21 ar 20 21 20 1 21 12 4 1 22 12 30 1 23 12 28 1 24 9 4 1 25 9 15 1 26 9 22 1 27 43 8 1 28 17 18 1 29 17 19 ar 30 4 11 1 31 18 20 1 32 18 40 1 33 7 19 ar 34 1 15 2 35 15 6 am 36 20 8 1 37 20 42 1 38 19 41 1 39 38 6 1 40 8 44 1 41 6 37 1 42 11 25 1 43 11 26 1 44 11 27 1