@MOLECULE (1r,3s,5r,7s,8e,12r,20e,22s,24s,25r,26s)-22-[(3-amino-3,6-dideoxy-beta-d-mannopyranosyl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.0~5,7~]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid 57 61 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.8212 -4.0073 -0.3213 O.2 1 UNL1 -0.1798 2 O 1.8862 -0.9600 0.7912 O.2 1 UNL1 -0.2728 3 O 1.4598 -4.3791 1.1770 O.2 1 UNL1 -0.2832 4 O 1.5313 -2.3073 -1.4187 O.2 1 UNL1 -0.3617 5 O 3.4466 -0.8119 4.6144 O.2 1 UNL1 -0.3110 6 O 2.6230 2.3487 -1.5627 O.2 1 UNL1 -0.1963 7 O 4.5898 1.9575 3.1791 O.co2 1 UNL1 -0.3715 8 O 2.3640 2.2792 3.4524 O.co2 1 UNL1 -0.1257 9 O -6.4796 -0.2416 -0.6460 O.2 1 UNL1 -0.2940 10 O 3.0644 0.1458 -1.9249 O.2 1 UNL1 -0.1157 11 O -7.8609 -1.9210 -0.0696 O.2 1 UNL1 -0.2940 12 O 5.3780 2.8774 -1.9111 O.2 1 UNL1 -0.2783 13 O 6.2599 -1.4831 -1.6923 O.2 1 UNL1 -0.3751 14 N 6.5195 0.7201 -3.5988 N.2 1 UNL1 -0.1122 15 C -1.8071 -3.0964 -0.6562 C.2 1 UNL1 0.1979 16 C -3.1655 -2.7292 -0.7866 C.2 1 UNL1 0.0533 17 C -0.5309 -3.0115 -0.6241 C.1 1 UNL1 -0.2088 18 C -4.2357 -1.9839 -1.0072 C.2 1 UNL1 -0.0833 19 C 2.0030 -2.1026 1.5649 C.2 1 UNL1 0.0440 20 C 0.8470 -2.8229 -0.5500 C.2 1 UNL1 0.4221 21 C 2.3234 0.2462 1.3339 C.2 1 UNL1 0.2791 22 C 2.9025 0.3245 2.5897 C.3 1 UNL1 -0.2633 23 C 1.4644 -3.2460 0.7965 C.2 1 UNL1 0.3663 24 C 3.0230 -0.8540 3.4897 C.2 1 UNL1 0.4375 25 C 2.5232 -1.9850 2.7668 C.2 1 UNL1 -0.0693 26 C -5.5683 -2.4546 -0.7122 C.2 1 UNL1 -0.3230 27 C 2.0705 1.2358 0.4541 C.1 1 UNL1 -0.2477 28 C 3.4423 1.6176 3.1033 C.2 1 UNL1 0.5161 29 C 1.7675 2.0870 -0.5007 C.2 1 UNL1 0.2818 30 C -6.5709 -1.5919 -0.5094 C.2 1 UNL1 0.3449 31 C 3.5284 1.4025 -1.8834 C.3 1 UNL1 0.1027 32 C 4.9132 1.7876 -2.1024 C.2 1 UNL1 0.3865 33 C 0.5799 2.9065 -0.5861 C.2 1 UNL1 -0.1894 34 C 5.7162 0.6259 -2.6477 C.2 1 UNL1 -0.1095 35 C 5.3986 -0.6814 -1.9353 C.2 1 UNL1 0.4863 36 C 3.9987 -0.8367 -1.5802 C.2 1 UNL1 -0.5297 37 C -7.7245 0.3067 -0.1922 C.2 1 UNL1 -0.1163 38 C -0.5355 2.6082 0.1396 C.2 1 UNL1 -0.0866 39 C 3.5598 -1.9793 -1.0031 C.2 1 UNL1 0.5829 40 C -7.8174 1.5998 -0.3093 C.1 1 UNL1 -0.0059 41 C -1.7490 3.3473 0.0011 C.2 1 UNL1 -0.1483 42 C -8.5777 -0.8566 0.1914 C.3 1 UNL1 0.3715 43 C -2.9417 2.9156 0.5418 C.2 1 UNL1 -0.1261 44 C -7.6472 2.9017 -0.5440 C.2 1 UNL1 -0.1205 45 C -4.1492 3.6134 0.2951 C.2 1 UNL1 -0.1397 46 C -6.5463 3.6472 -0.0651 C.3 1 UNL1 -0.1300 47 C -5.4005 3.0302 0.4613 C.2 1 UNL1 -0.1397 48 H -4.1249 -0.9619 -1.3937 H 1 UNL1 0.1881 49 H -5.7344 -3.5304 -0.6113 H 1 UNL1 0.2050 50 H 0.6141 3.7412 -1.2911 H 1 UNL1 0.1915 51 H -0.5367 1.7630 0.8346 H 1 UNL1 0.1586 52 H -1.7155 4.2645 -0.5910 H 1 UNL1 0.1605 53 H -8.3385 3.4106 -1.2345 H 1 UNL1 0.1881 54 H -2.9824 1.9945 1.1278 H 1 UNL1 0.1586 55 H -4.0855 4.6172 -0.1320 H 1 UNL1 0.1579 56 H -6.5306 4.7222 -0.2581 H 1 UNL1 0.1643 57 H -5.4843 2.0293 0.8955 H 1 UNL1 0.1633 @BOND 1 14 34 2 2 34 32 1 3 34 35 1 4 32 12 2 5 32 31 1 6 35 13 2 7 35 36 1 8 10 31 1 9 10 36 1 10 31 6 1 11 36 39 2 12 6 29 1 13 4 20 1 14 48 18 1 15 50 33 1 16 53 44 1 17 18 16 2 18 18 26 1 19 16 15 1 20 16 1 1 21 26 49 1 22 26 30 2 23 15 17 2 24 15 1 1 25 9 30 1 26 9 37 1 27 17 20 2 28 52 41 1 29 33 29 1 30 33 38 2 31 20 23 1 32 44 40 2 33 44 46 1 34 30 11 1 35 29 27 2 36 40 37 2 37 56 46 1 38 37 42 1 39 55 45 1 40 11 42 1 41 46 47 1 42 41 38 1 43 41 43 2 44 38 51 1 45 45 47 2 46 45 43 1 47 27 21 2 48 47 57 1 49 43 54 1 50 2 21 1 51 2 19 1 52 23 3 2 53 23 19 1 54 21 22 1 55 19 25 2 56 22 28 1 57 22 24 1 58 25 24 1 59 28 7 ar 60 28 8 ar 61 24 5 2