@MOLECULE (1r,3s,5r,7r,8z,12r,14z,16z,18z,20z,22r,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 94 97 0 0 0 SMALL USER_CHARGES @ATOM 1 O -2.0995 2.0650 0.6034 O.3 1 UNL111 -0.4786 2 O 3.5472 1.1039 1.8758 O.3 1 UNL111 -0.2976 3 O -0.6299 3.7518 -0.0061 O.3 1 UNL111 -0.5888 4 O -4.5654 5.2534 0.7999 O.3 1 UNL111 -0.5579 5 O -3.2179 -1.5392 -1.1672 O.3 1 UNL111 -0.3661 6 O -0.3197 0.5042 1.8461 O.3 1 UNL111 -0.5713 7 O -2.2959 -2.9333 0.3304 O.3 1 UNL111 -0.4571 8 O -6.0060 3.8365 -1.4056 O.3 1 UNL111 -0.5751 9 O -4.2674 3.4166 -2.7420 O.2 1 UNL111 -0.4825 10 O -3.8288 -4.1855 -1.5867 O.3 1 UNL111 -0.4858 11 O -3.6598 -5.6266 2.3916 O.3 1 UNL111 -0.5466 12 O 7.4668 0.2025 -0.3604 O.3 1 UNL111 -0.4587 13 O 6.4910 -0.3326 1.5961 O.2 1 UNL111 -0.4698 14 N -5.6377 -5.4610 0.2754 N.3 1 UNL111 -0.6326 15 C -1.4540 3.2525 1.0099 C.3 1 UNL111 0.5252 16 C -2.9075 2.1429 -0.5518 C.3 1 UNL111 0.1557 17 C -4.0313 3.1830 -0.3295 C.3 1 UNL111 -0.3404 18 C -2.5214 4.2985 1.3786 C.3 1 UNL111 -0.4138 19 C -3.4998 4.5226 0.2280 C.3 1 UNL111 0.1804 20 C -0.5401 2.8953 2.1899 C.3 1 UNL111 -0.3815 21 C 0.4118 1.6950 2.0061 C.3 1 UNL111 0.2039 22 C 2.7777 2.1923 1.3555 C.3 1 UNL111 0.0056 23 C 1.4078 1.8510 0.8470 C.3 1 UNL111 -0.3790 24 C -3.5179 0.7494 -0.6966 C.3 1 UNL111 -0.3615 25 C 3.9963 1.6885 0.6485 C.3 1 UNL111 -0.0412 26 C -2.4610 -0.3606 -0.8498 C.3 1 UNL111 0.1215 27 C -4.7197 3.4583 -1.6305 C.2 1 UNL111 0.6284 28 C -3.5275 -2.3293 -0.0602 C.3 1 UNL111 0.2212 29 C -4.4586 -3.4571 -0.5765 C.3 1 UNL111 0.0931 30 C -4.7634 -4.3433 0.6693 C.3 1 UNL111 -0.0616 31 C -3.4265 -4.9076 1.2036 C.3 1 UNL111 0.0707 32 C 5.2516 2.4656 0.7235 C.2 1 UNL111 -0.0939 33 C -2.4069 -3.7718 1.4689 C.3 1 UNL111 0.0903 34 C -1.5676 -0.1671 -2.0348 C.2 1 UNL111 -0.2030 35 C -0.9995 -4.3195 1.6553 C.3 1 UNL111 -0.4588 36 C 6.4760 1.9398 0.7646 C.2 1 UNL111 -0.2411 37 C -0.2701 -0.5033 -2.0666 C.2 1 UNL111 -0.1179 38 C 6.7583 0.4909 0.7629 C.2 1 UNL111 0.6067 39 C 0.4635 -1.1148 -0.9690 C.2 1 UNL111 -0.1676 40 C 1.8041 -1.1733 -0.8778 C.2 1 UNL111 -0.1384 41 C 7.8700 -1.1556 -0.5876 C.3 1 UNL111 0.1697 42 C 6.9870 -1.6653 -1.7414 C.3 1 UNL111 -0.3346 43 C 2.7383 -0.6023 -1.8368 C.2 1 UNL111 -0.1754 44 C 9.3439 -1.0551 -0.9698 C.3 1 UNL111 -0.4821 45 C 5.8556 -2.4802 -1.2139 C.2 1 UNL111 -0.1237 46 C 3.9863 -1.0624 -2.0399 C.2 1 UNL111 -0.1368 47 C 4.5496 -2.2117 -1.3501 C.2 1 UNL111 -0.1788 48 H -2.2670 2.4024 -1.4263 H 1 UNL111 0.1452 49 H -4.7585 2.7744 0.4258 H 1 UNL111 0.2103 50 H -2.0453 5.2577 1.6622 H 1 UNL111 0.1789 51 H -3.0791 3.9704 2.2816 H 1 UNL111 0.1857 52 H -3.0577 5.1571 -0.5750 H 1 UNL111 0.1261 53 H -1.1783 2.6837 3.0738 H 1 UNL111 0.1687 54 H 0.0654 3.7928 2.4345 H 1 UNL111 0.1700 55 H 0.9534 1.4955 2.9663 H 1 UNL111 0.1471 56 H 2.8432 3.1044 1.9579 H 1 UNL111 0.1454 57 H 1.0782 2.6116 0.1106 H 1 UNL111 0.1847 58 H 1.4267 0.8917 0.2801 H 1 UNL111 0.1904 59 H -4.1939 0.7247 -1.5779 H 1 UNL111 0.1764 60 H -4.1510 0.5167 0.1827 H 1 UNL111 0.1589 61 H 3.9019 1.0260 -0.2238 H 1 UNL111 0.1765 62 H -1.8862 -0.5023 0.0958 H 1 UNL111 0.1476 63 H -1.1073 3.9631 -0.8280 H 1 UNL111 0.3298 64 H -3.9388 -1.7354 0.7788 H 1 UNL111 0.1066 65 H -5.3834 -3.0810 -1.0602 H 1 UNL111 0.1573 66 H -5.2411 -3.7030 1.4549 H 1 UNL111 0.1082 67 H -5.3713 5.2021 0.2397 H 1 UNL111 0.3351 68 H -3.0230 -5.6912 0.5193 H 1 UNL111 0.1800 69 H 5.1124 3.5521 0.7360 H 1 UNL111 0.1587 70 H -2.7229 -3.1522 2.3373 H 1 UNL111 0.1171 71 H -1.0047 0.6194 1.1515 H 1 UNL111 0.3326 72 H -2.0661 0.2411 -2.9135 H 1 UNL111 0.1591 73 H -0.6148 -4.7559 0.7231 H 1 UNL111 0.1645 74 H -0.9794 -5.0998 2.4263 H 1 UNL111 0.1631 75 H -0.2996 -3.5242 1.9477 H 1 UNL111 0.1683 76 H -6.5155 4.0426 -2.2290 H 1 UNL111 0.3655 77 H -6.6083 -5.2048 0.2630 H 1 UNL111 0.2488 78 H -5.5006 -6.2642 0.8697 H 1 UNL111 0.2670 79 H 7.3764 2.5587 0.7996 H 1 UNL111 0.1801 80 H -2.8507 -4.1967 -1.4385 H 1 UNL111 0.3235 81 H 0.3082 -0.3322 -2.9813 H 1 UNL111 0.1541 82 H -3.9513 -5.0429 3.1189 H 1 UNL111 0.3088 83 H -0.1486 -1.5699 -0.1783 H 1 UNL111 0.1726 84 H 2.2640 -1.6669 -0.0125 H 1 UNL111 0.1643 85 H 7.7318 -1.7569 0.3407 H 1 UNL111 0.1522 86 H 6.6385 -0.7950 -2.3368 H 1 UNL111 0.1674 87 H 7.5885 -2.2729 -2.4490 H 1 UNL111 0.1583 88 H 2.3733 0.2579 -2.4032 H 1 UNL111 0.1483 89 H 9.9327 -0.6172 -0.1533 H 1 UNL111 0.1599 90 H 9.7655 -2.0401 -1.1951 H 1 UNL111 0.1536 91 H 9.4873 -0.4107 -1.8459 H 1 UNL111 0.1592 92 H 6.1731 -3.3711 -0.6643 H 1 UNL111 0.1458 93 H 4.6350 -0.5736 -2.7706 H 1 UNL111 0.1448 94 H 3.8152 -2.8954 -0.9083 H 1 UNL111 0.1606 @BOND 1 81 37 1 2 72 34 1 3 93 46 1 4 9 27 2 5 87 42 1 6 88 43 1 7 86 42 1 8 76 8 1 9 37 34 2 10 37 39 1 11 46 43 2 12 46 47 1 13 34 26 1 14 91 44 1 15 43 40 1 16 42 45 1 17 42 41 1 18 27 8 1 19 27 17 1 20 10 80 1 21 10 29 1 22 59 24 1 23 48 16 1 24 47 45 2 25 47 94 1 26 45 92 1 27 90 44 1 28 5 26 1 29 5 28 1 30 65 29 1 31 44 41 1 32 44 89 1 33 39 40 2 34 39 83 1 35 40 84 1 36 26 24 1 37 26 62 1 38 63 3 1 39 24 16 1 40 24 60 1 41 41 12 1 42 41 85 1 43 29 28 1 44 29 30 1 45 52 19 1 46 16 17 1 47 16 1 1 48 12 38 1 49 17 19 1 50 17 49 1 51 61 25 1 52 28 7 1 53 28 64 1 54 3 15 1 55 57 23 1 56 19 4 1 57 19 18 1 58 67 4 1 59 77 14 1 60 14 30 1 61 14 78 1 62 58 23 1 63 7 33 1 64 68 31 1 65 1 15 1 66 25 32 1 67 25 22 1 68 25 2 1 69 30 31 1 70 30 66 1 71 73 35 1 72 32 69 1 73 32 36 2 74 38 36 1 75 38 13 2 76 36 79 1 77 23 22 1 78 23 21 1 79 15 18 1 80 15 20 1 81 71 6 1 82 31 33 1 83 31 11 1 84 22 2 1 85 22 56 1 86 18 50 1 87 18 51 1 88 33 35 1 89 33 70 1 90 35 75 1 91 35 74 1 92 6 21 1 93 21 20 1 94 21 55 1 95 20 54 1 96 20 53 1 97 11 82 1