@MOLECULE (2r)-4-[4-(2-acetamidoethyl)-2,6-dibromophenoxy]-2-(trimethylammonio)butanoate 49 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 BR -0.6102 2.0167 -1.5804 Br 1 UNL1 0.0046 2 BR 0.1552 -3.3580 0.0713 Br 1 UNL1 -0.0307 3 O 0.8779 -0.5724 -0.8790 O.3 1 UNL1 -0.3526 4 O 4.0349 2.7024 0.4322 O.co2 1 UNL1 -0.6930 5 O 3.5034 1.9258 2.4884 O.co2 1 UNL1 -0.6376 6 O -6.7973 1.3944 0.8243 O.2 1 UNL1 -0.5423 7 N 5.4468 0.1973 0.3312 N.4 1 UNL1 0.0877 8 N -4.8081 0.5951 1.5369 N.am 1 UNL1 -0.6106 9 C 4.0114 0.3223 0.7847 C.3 1 UNL1 -0.2556 10 C 3.0169 0.0455 -0.3195 C.3 1 UNL1 -0.3135 11 C 5.6644 0.8262 -1.0147 C.3 1 UNL1 -0.3586 12 C 5.8282 -1.2565 0.2544 C.3 1 UNL1 -0.3575 13 C 6.3423 0.8772 1.3349 C.3 1 UNL1 -0.3477 14 C 1.6007 -0.0606 0.2581 C.3 1 UNL1 -0.0175 15 C 3.7966 1.8867 1.3100 C.2 1 UNL1 0.7220 16 C -0.4620 -0.6798 -0.6674 C.ar 1 UNL1 0.1793 17 C -3.2216 -0.9944 -0.4203 C.ar 1 UNL1 0.0147 18 C -1.3183 0.3787 -0.9741 C.ar 1 UNL1 -0.0794 19 C -1.0010 -1.9027 -0.2653 C.ar 1 UNL1 -0.0753 20 C -4.6988 -1.1375 -0.2697 C.3 1 UNL1 -0.3206 21 C -2.6925 0.2264 -0.8569 C.ar 1 UNL1 -0.1632 22 C -2.3730 -2.0651 -0.1364 C.ar 1 UNL1 -0.1639 23 C -5.1553 -0.7770 1.1647 C.3 1 UNL1 -0.0447 24 C -5.6989 1.6255 1.2862 C.2 1 UNL1 0.6078 25 C -5.2496 3.0046 1.6792 C.3 1 UNL1 -0.5305 26 H 3.8517 -0.3272 1.6690 H 1 UNL1 0.1633 27 H 3.2407 -0.8901 -0.8684 H 1 UNL1 0.1452 28 H 3.0183 0.8674 -1.0729 H 1 UNL1 0.1847 29 H 5.1531 0.2639 -1.8113 H 1 UNL1 0.1704 30 H 5.2282 1.8629 -1.0184 H 1 UNL1 0.2448 31 H 6.7321 0.9032 -1.2608 H 1 UNL1 0.1567 32 H 5.2006 -1.7859 -0.4850 H 1 UNL1 0.1785 33 H 6.8822 -1.3792 -0.0381 H 1 UNL1 0.1633 34 H 5.6749 -1.7505 1.2295 H 1 UNL1 0.1767 35 H 6.2339 1.9847 1.2648 H 1 UNL1 0.2157 36 H 6.0506 0.6080 2.3680 H 1 UNL1 0.1911 37 H 7.3982 0.6253 1.1773 H 1 UNL1 0.1557 38 H 1.5219 -0.7757 1.0914 H 1 UNL1 0.1311 39 H 1.1967 0.9205 0.5667 H 1 UNL1 0.1555 40 H -5.2386 -0.4943 -0.9978 H 1 UNL1 0.1740 41 H -5.0302 -2.1710 -0.5049 H 1 UNL1 0.1595 42 H -3.3715 1.0449 -1.1067 H 1 UNL1 0.1801 43 H -2.7956 -3.0233 0.1799 H 1 UNL1 0.1755 44 H -4.6906 -1.4728 1.8990 H 1 UNL1 0.1375 45 H -6.2629 -0.9069 1.2412 H 1 UNL1 0.1673 46 H -3.8525 0.7685 1.7936 H 1 UNL1 0.3121 47 H -4.2359 3.2464 1.3367 H 1 UNL1 0.1732 48 H -5.9354 3.7548 1.2505 H 1 UNL1 0.1876 49 H -5.2842 3.1316 2.7715 H 1 UNL1 0.1792 @BOND 1 29 11 1 2 1 18 1 3 31 11 1 4 42 21 1 5 28 10 1 6 30 11 1 7 11 7 1 8 40 20 1 9 18 21 ar 10 18 16 ar 11 3 16 1 12 3 14 1 13 27 10 1 14 21 17 ar 15 16 19 ar 16 41 20 1 17 32 12 1 18 17 20 1 19 17 22 ar 20 10 14 1 21 10 9 1 22 20 23 1 23 19 22 ar 24 19 2 1 25 22 43 1 26 33 12 1 27 12 7 1 28 12 34 1 29 14 39 1 30 14 38 1 31 7 9 1 32 7 13 1 33 4 15 ar 34 9 15 1 35 9 26 1 36 6 24 2 37 23 45 1 38 23 8 1 39 23 44 1 40 37 13 1 41 48 25 1 42 35 13 1 43 24 8 am 44 24 25 1 45 15 5 ar 46 13 36 1 47 47 25 1 48 8 46 1 49 25 49 1