@MOLECULE (1r,3s,5r,7r,8e,12r,14e,16e,18e,20e,22r,24s,25r,26s)-22-[(3-amino-3,6-dideoxy-alpha-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 94 97 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.7337 1.4490 -1.1928 O.3 1 UNL1 -0.4700 2 O 4.2262 0.2401 0.1050 O.3 1 UNL1 -0.3279 3 O 0.2748 3.3496 -1.9757 O.3 1 UNL1 -0.6202 4 O -0.6950 4.0095 1.9872 O.3 1 UNL1 -0.5740 5 O -3.7862 -1.2071 -0.5724 O.3 1 UNL1 -0.4825 6 O 2.8219 2.9686 -2.7181 O.3 1 UNL1 -0.5812 7 O -5.1742 -1.3184 1.2657 O.3 1 UNL1 -0.4200 8 O -4.3411 2.9674 0.1198 O.3 1 UNL1 -0.5487 9 O -3.3798 4.2514 1.6559 O.2 1 UNL1 -0.5323 10 O -5.5099 -4.0833 0.4725 O.3 1 UNL1 -0.5382 11 O -8.2362 -1.0117 -0.6998 O.3 1 UNL1 -0.5521 12 O 6.9139 -0.7422 0.2346 O.3 1 UNL1 -0.4481 13 O 7.3054 -2.5221 1.5498 O.2 1 UNL1 -0.5078 14 N -7.1444 -3.5062 -1.7676 N.3 1 UNL1 -0.6312 15 C 0.4061 2.2696 -1.0703 C.3 1 UNL1 0.5135 16 C -1.9971 2.0410 -0.9315 C.3 1 UNL1 0.1660 17 C -2.0128 2.6378 0.4881 C.3 1 UNL1 -0.3338 18 C 0.4933 2.9068 0.3126 C.3 1 UNL1 -0.3699 19 C -0.8182 3.6200 0.6396 C.3 1 UNL1 0.1971 20 C 1.5413 1.3188 -1.4688 C.3 1 UNL1 -0.4231 21 C 2.9081 1.9642 -1.7381 C.3 1 UNL1 0.2018 22 C 3.7675 1.5149 0.5705 C.3 1 UNL1 0.0012 23 C 3.5953 2.5616 -0.4948 C.3 1 UNL1 -0.3655 24 C -2.9635 0.8759 -1.1573 C.3 1 UNL1 -0.3286 25 C 5.1309 1.0055 0.9076 C.3 1 UNL1 -0.0078 26 C -2.9204 -0.1945 -0.0540 C.3 1 UNL1 0.1361 27 C -3.2654 3.3759 0.8311 C.2 1 UNL1 0.6491 28 C -4.3579 -2.0504 0.4027 C.3 1 UNL1 0.2911 29 C -5.1170 -3.0931 -0.4526 C.3 1 UNL1 0.0786 30 C -6.3499 -2.4474 -1.1193 C.3 1 UNL1 -0.0521 31 C -7.1592 -1.6595 -0.0631 C.3 1 UNL1 0.0477 32 C 5.4296 0.4557 2.2478 C.2 1 UNL1 -0.0790 33 C -6.2580 -0.6322 0.6526 C.3 1 UNL1 0.0877 34 C -1.5596 -0.8020 0.1013 C.2 1 UNL1 -0.1678 35 C -6.9808 0.0392 1.8120 C.3 1 UNL1 -0.4637 36 C 6.2174 -0.6006 2.4631 C.2 1 UNL1 -0.2538 37 C -0.8438 -0.7132 1.2305 C.2 1 UNL1 -0.1672 38 C 6.8563 -1.4114 1.4086 C.2 1 UNL1 0.6182 39 C 0.4569 -1.3367 1.4138 C.2 1 UNL1 -0.1715 40 C 1.2215 -1.8014 0.4087 C.2 1 UNL1 -0.1333 41 C 7.2594 -1.4841 -0.9487 C.3 1 UNL1 0.1698 42 C 5.9823 -2.1791 -1.4429 C.3 1 UNL1 -0.3438 43 C 2.4738 -2.4995 0.6401 C.2 1 UNL1 -0.1813 44 C 7.7365 -0.4022 -1.9125 C.3 1 UNL1 -0.4782 45 C 5.6817 -3.3845 -0.6167 C.2 1 UNL1 -0.1171 46 C 3.2611 -2.9145 -0.3657 C.2 1 UNL1 -0.1161 47 C 4.4731 -3.6904 -0.1317 C.2 1 UNL1 -0.2022 48 H -2.1684 2.8454 -1.6853 H 1 UNL1 0.1328 49 H -1.8707 1.8124 1.2404 H 1 UNL1 0.2112 50 H 1.3266 3.6377 0.3656 H 1 UNL1 0.1793 51 H 0.7110 2.1340 1.0786 H 1 UNL1 0.1816 52 H -0.9611 4.5298 0.0130 H 1 UNL1 0.1373 53 H 1.2304 0.7639 -2.3814 H 1 UNL1 0.1756 54 H 1.6490 0.5345 -0.6859 H 1 UNL1 0.1906 55 H 3.5876 1.2127 -2.2157 H 1 UNL1 0.1498 56 H 2.9603 1.4480 1.3075 H 1 UNL1 0.1551 57 H 3.0329 3.4350 -0.1131 H 1 UNL1 0.1600 58 H 4.5718 2.9839 -0.8152 H 1 UNL1 0.1697 59 H -2.7254 0.3931 -2.1316 H 1 UNL1 0.1748 60 H -4.0007 1.2539 -1.2630 H 1 UNL1 0.1730 61 H 6.0100 1.3782 0.3590 H 1 UNL1 0.1780 62 H -3.3425 0.1924 0.9016 H 1 UNL1 0.1373 63 H 0.0220 3.0369 -2.8699 H 1 UNL1 0.3439 64 H -3.6029 -2.4909 1.0886 H 1 UNL1 0.1562 65 H -4.4446 -3.5400 -1.2196 H 1 UNL1 0.1497 66 H -5.9873 -1.7460 -1.9174 H 1 UNL1 0.1580 67 H -1.5382 4.4127 2.3024 H 1 UNL1 0.3497 68 H -7.6625 -2.3376 0.6620 H 1 UNL1 0.1687 69 H 4.9637 0.9925 3.0808 H 1 UNL1 0.1620 70 H -5.8458 0.1106 -0.0659 H 1 UNL1 0.1276 71 H 2.0549 3.5565 -2.5368 H 1 UNL1 0.3401 72 H -1.2086 -1.3370 -0.7801 H 1 UNL1 0.1637 73 H -7.1882 -0.6820 2.6162 H 1 UNL1 0.1681 74 H -7.9415 0.4574 1.4867 H 1 UNL1 0.1619 75 H -6.3766 0.8405 2.2515 H 1 UNL1 0.1541 76 H -5.1764 3.4494 0.3580 H 1 UNL1 0.3607 77 H -7.8538 -3.1097 -2.3691 H 1 UNL1 0.2579 78 H -7.6122 -4.0862 -1.0846 H 1 UNL1 0.2503 79 H 6.4251 -0.9770 3.4703 H 1 UNL1 0.1857 80 H -5.7270 -4.9142 -0.0029 H 1 UNL1 0.3248 81 H -1.2257 -0.1795 2.1045 H 1 UNL1 0.1447 82 H -7.9245 -0.2952 -1.2863 H 1 UNL1 0.3114 83 H 0.7845 -1.4298 2.4516 H 1 UNL1 0.1499 84 H 0.9150 -1.6957 -0.6344 H 1 UNL1 0.1486 85 H 8.0665 -2.2081 -0.7000 H 1 UNL1 0.1432 86 H 5.1427 -1.4474 -1.4140 H 1 UNL1 0.1790 87 H 6.0927 -2.4689 -2.5079 H 1 UNL1 0.1624 88 H 2.7445 -2.6883 1.6799 H 1 UNL1 0.1532 89 H 8.5635 0.1738 -1.4778 H 1 UNL1 0.1602 90 H 8.0874 -0.8388 -2.8539 H 1 UNL1 0.1572 91 H 6.9350 0.3111 -2.1448 H 1 UNL1 0.1624 92 H 6.5459 -4.0179 -0.3973 H 1 UNL1 0.1591 93 H 3.0252 -2.7063 -1.4105 H 1 UNL1 0.1507 94 H 4.3348 -4.5759 0.4955 H 1 UNL1 0.1609 @BOND 1 63 3 1 2 90 44 1 3 6 71 1 4 6 21 1 5 87 42 1 6 53 20 1 7 77 14 1 8 55 21 1 9 91 44 1 10 59 24 1 11 3 15 1 12 66 30 1 13 44 89 1 14 44 41 1 15 14 30 1 16 14 78 1 17 21 20 1 18 21 23 1 19 48 16 1 20 20 15 1 21 20 54 1 22 42 86 1 23 42 41 1 24 42 45 1 25 93 46 1 26 82 11 1 27 60 24 1 28 65 29 1 29 1 15 1 30 1 16 1 31 24 16 1 32 24 26 1 33 30 29 1 34 30 31 1 35 15 18 1 36 41 85 1 37 41 12 1 38 16 17 1 39 58 23 1 40 72 34 1 41 11 31 1 42 84 40 1 43 45 92 1 44 45 47 2 45 5 26 1 46 5 28 1 47 23 57 1 48 23 22 1 49 29 28 1 50 29 10 1 51 46 47 1 52 46 43 2 53 47 94 1 54 70 33 1 55 31 33 1 56 31 68 1 57 26 34 1 58 26 62 1 59 80 10 1 60 52 19 1 61 34 37 2 62 2 22 1 63 2 25 1 64 8 76 1 65 8 27 1 66 12 38 1 67 18 50 1 68 18 19 1 69 18 51 1 70 61 25 1 71 28 64 1 72 28 7 1 73 40 43 1 74 40 39 2 75 17 19 1 76 17 27 1 77 17 49 1 78 22 25 1 79 22 56 1 80 19 4 1 81 43 88 1 82 33 7 1 83 33 35 1 84 27 9 2 85 25 32 1 86 37 39 1 87 37 81 1 88 38 13 2 89 38 36 1 90 39 83 1 91 74 35 1 92 35 75 1 93 35 73 1 94 4 67 1 95 32 36 2 96 32 69 1 97 36 79 1