@MOLECULE methyl (6r)-5-acetamido-3,5-dideoxy-6-{(1r,2r)-1,2,3-tris[(~2~h)hydroxy]propyl}-beta-l-(o~4~-~2~h)-threo-hex-2-ulopyranosidonic acid 43 43 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.3154 -1.9719 0.1763 C.3 1 UNL1 0.1231 2 C -1.4086 -0.4590 -0.1527 C.3 1 UNL1 0.0160 3 C -0.0596 0.2047 0.2134 C.3 1 UNL1 0.0508 4 C 1.1671 -1.8153 -0.2805 C.3 1 UNL1 0.4229 5 C 0.0364 1.6536 -0.3068 C.3 1 UNL1 0.1035 6 C 1.2941 2.3348 0.2799 C.3 1 UNL1 0.0886 7 C 1.4945 3.7216 -0.3433 C.3 1 UNL1 -0.0525 8 C -4.6519 1.2063 0.9395 C.3 1 UNL1 -0.5327 9 C 2.4321 -1.4149 -2.2719 C.3 1 UNL1 -0.1671 10 H -2.4769 -0.0477 1.6223 H 1 UNL1 0.3080 11 O 2.9074 -2.3416 1.4148 O.2 1 UNL1 -0.4317 12 O -3.5970 0.8873 -1.1892 O.2 1 UNL1 -0.5104 13 C -0.1157 -2.6009 -0.5351 C.3 1 UNL1 -0.4114 14 O -2.5121 -2.5163 -0.3421 O.3 1 UNL1 -0.5428 15 O 0.8245 -1.8881 2.0648 O.3 1 UNL1 -0.5926 16 O 2.7529 4.1444 0.1635 O.3 1 UNL1 -0.5686 17 O 0.1133 1.7057 -1.7091 O.3 1 UNL1 -0.5328 18 O 1.0101 2.4547 1.6618 O.3 1 UNL1 -0.5726 19 C 1.7873 -2.0570 1.1151 C.2 1 UNL1 0.5658 20 C -3.5619 0.7426 0.0116 C.2 1 UNL1 0.6160 21 O 2.1478 -2.2710 -1.1765 O.3 1 UNL1 -0.3824 22 H 1.1571 -1.9776 2.9911 H 1 UNL1 0.3606 23 O 1.0170 -0.4344 -0.4649 O.3 1 UNL1 -0.4669 24 N -2.4622 0.1678 0.6396 N.am 1 UNL1 -0.6155 25 H 0.6903 0.9837 -2.0435 H 1 UNL1 0.3258 26 H 3.0216 4.9877 -0.2447 H 1 UNL1 0.3192 27 H 1.6805 3.0381 2.0804 H 1 UNL1 0.3399 28 H -2.5286 -3.4876 -0.2365 H 1 UNL1 0.3148 29 H 0.1346 0.1677 1.3124 H 1 UNL1 0.1709 30 H 0.0172 -3.6581 -0.2370 H 1 UNL1 0.1711 31 H -0.3103 -2.6319 -1.6314 H 1 UNL1 0.1901 32 H -1.2945 -2.1571 1.2741 H 1 UNL1 0.1385 33 H -1.6277 -0.3237 -1.2518 H 1 UNL1 0.2073 34 H -0.8911 2.2247 -0.0640 H 1 UNL1 0.1752 35 H 2.2080 1.7089 0.1677 H 1 UNL1 0.1500 36 H 1.5266 3.6726 -1.4468 H 1 UNL1 0.1415 37 H 0.7193 4.4365 -0.0180 H 1 UNL1 0.1302 38 H -4.2717 1.8207 1.7644 H 1 UNL1 0.1717 39 H -5.3822 1.8165 0.3829 H 1 UNL1 0.1870 40 H -5.2020 0.3556 1.3638 H 1 UNL1 0.1739 41 H 1.5281 -1.1840 -2.8426 H 1 UNL1 0.1285 42 H 2.9326 -0.5035 -1.9262 H 1 UNL1 0.1391 43 H 3.1241 -2.0307 -2.8637 H 1 UNL1 0.1503 @BOND 1 43 9 1 2 41 9 1 3 9 42 1 4 9 21 1 5 25 17 1 6 17 5 1 7 31 13 1 8 36 7 1 9 33 2 1 10 12 20 2 11 21 4 1 12 13 4 1 13 13 30 1 14 13 1 1 15 23 4 1 16 23 3 1 17 7 37 1 18 7 16 1 19 7 6 1 20 14 28 1 21 14 1 1 22 5 34 1 23 5 3 1 24 5 6 1 25 4 19 1 26 26 16 1 27 2 1 1 28 2 3 1 29 2 24 1 30 20 24 am 31 20 8 1 32 35 6 1 33 1 32 1 34 3 29 1 35 6 18 1 36 39 8 1 37 24 10 1 38 8 40 1 39 8 38 1 40 19 11 2 41 19 15 1 42 18 27 1 43 15 22 1