@MOLECULE (6r)-5-acetamido-2,6-anhydro-6-{(1r,2s)-3-[(4-azido-2-nitrophenyl)sulfanyl]-1,2-dihydroxypropyl}-3,5-dideoxy-l-threo-hex-2-enonic acid 51 52 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 S 1.9433 1.5462 -1.4611 S.3 1 UNL1 0.0642 2 O -3.0985 1.1474 0.0999 O.2 1 UNL1 -0.2958 3 O -1.1130 -0.7375 0.9846 O.3 1 UNL1 -0.5734 4 O -6.1422 -1.3669 1.2071 O.3 1 UNL1 -0.5328 5 O -1.2622 1.3964 -1.8219 O.3 1 UNL1 -0.5687 6 O -2.2689 -3.1281 1.4066 O.2 1 UNL1 -0.5646 7 O -3.5273 3.6532 -0.3364 O.3 1 UNL1 -0.5342 8 O -4.9952 3.6948 1.3513 O.2 1 UNL1 -0.4544 9 O 2.7271 -1.5222 -2.2546 O.2 1 UNL1 -0.3997 10 O 4.5678 -0.8133 -3.1223 O.2 1 UNL1 -0.3599 11 N -3.7785 -2.5085 -0.1589 N.am 1 UNL1 -0.6037 12 N 3.7632 -0.8814 -2.2145 N.pl3 1 UNL1 0.6188 13 N 6.6768 -0.4947 1.5651 N.2 1 UNL1 -0.4146 14 N 7.1293 -0.0386 2.6392 N.2 1 UNL1 0.4309 15 N 7.7099 0.2006 3.5827 N.2 1 UNL1 -0.1524 16 C -3.0000 -0.1774 -0.4439 C.3 1 UNL1 0.0185 17 C -3.8845 -1.1495 0.3695 C.3 1 UNL1 -0.0260 18 C -1.4942 -0.5006 -0.3429 C.3 1 UNL1 0.0810 19 C -5.3598 -0.6613 0.2793 C.3 1 UNL1 0.1390 20 C -0.6159 0.7147 -0.7664 C.3 1 UNL1 0.1538 21 C -5.4344 0.8133 0.5037 C.2 1 UNL1 -0.3266 22 C -4.3494 1.5842 0.3741 C.2 1 UNL1 0.1382 23 C 0.6964 0.2043 -1.3502 C.3 1 UNL1 -0.3501 24 C -3.0080 -3.4553 0.4936 C.2 1 UNL1 0.6288 25 C -4.3512 3.0608 0.5612 C.2 1 UNL1 0.6169 26 C -3.1209 -4.8629 -0.0061 C.3 1 UNL1 -0.5257 27 C 3.2935 0.8851 -0.5147 C.ar 1 UNL1 -0.1201 28 C 4.0810 -0.1762 -0.9660 C.ar 1 UNL1 0.0072 29 C 3.6352 1.5077 0.6853 C.ar 1 UNL1 -0.0619 30 C 5.1990 -0.6170 -0.2689 C.ar 1 UNL1 -0.1643 31 C 4.7466 1.0882 1.4122 C.ar 1 UNL1 -0.2435 32 C 5.5301 0.0287 0.9357 C.ar 1 UNL1 0.1969 33 H -3.3161 -0.1171 -1.5099 H 1 UNL1 0.1538 34 H -3.5539 -1.1274 1.4484 H 1 UNL1 0.1952 35 H -1.2820 -1.4018 -0.9624 H 1 UNL1 0.1352 36 H -5.8359 -0.9461 -0.6929 H 1 UNL1 0.1555 37 H -0.4837 1.3931 0.1082 H 1 UNL1 0.1544 38 H -4.4515 -2.7796 -0.8599 H 1 UNL1 0.3157 39 H -6.4142 1.2043 0.7738 H 1 UNL1 0.1983 40 H 0.5319 -0.1898 -2.3763 H 1 UNL1 0.1900 41 H 1.0809 -0.6422 -0.7433 H 1 UNL1 0.1897 42 H -1.4565 -1.6154 1.2922 H 1 UNL1 0.3608 43 H -5.9263 -1.1078 2.1299 H 1 UNL1 0.3268 44 H -1.9255 2.0274 -1.4620 H 1 UNL1 0.3388 45 H -2.3438 -5.4948 0.4603 H 1 UNL1 0.1959 46 H -2.9918 -4.9418 -1.0937 H 1 UNL1 0.1781 47 H -4.0923 -5.3080 0.2566 H 1 UNL1 0.1816 48 H -3.4790 4.6397 -0.2349 H 1 UNL1 0.3596 49 H 3.0304 2.3359 1.0729 H 1 UNL1 0.1800 50 H 5.8200 -1.4398 -0.6380 H 1 UNL1 0.2027 51 H 4.9945 1.5875 2.3464 H 1 UNL1 0.1663 @BOND 1 10 12 2 2 40 23 1 3 9 12 2 4 12 28 1 5 5 44 1 6 5 20 1 7 33 16 1 8 1 23 1 9 1 27 1 10 23 20 1 11 23 41 1 12 46 26 1 13 28 27 ar 14 28 30 ar 15 35 18 1 16 38 11 1 17 20 18 1 18 20 37 1 19 36 19 1 20 50 30 1 21 27 29 ar 22 16 18 1 23 16 2 1 24 16 17 1 25 18 3 1 26 7 48 1 27 7 25 1 28 30 32 ar 29 11 17 1 30 11 24 am 31 26 47 1 32 26 45 1 33 26 24 1 34 2 22 1 35 19 17 1 36 19 21 1 37 19 4 1 38 17 34 1 39 22 21 2 40 22 25 1 41 24 6 2 42 21 39 1 43 25 8 2 44 29 49 1 45 29 31 ar 46 32 31 ar 47 32 13 1 48 3 42 1 49 4 43 1 50 31 51 1 51 13 14 2 52 14 15 2