@MOLECULE (6r)-3-deoxy-6-[(1r)-2-({(6r)-3-deoxy-6-[(1r)-1,2-dihydroxyethyl]-beta-l-erythro-hex-2-ulopyranonosyl}oxy)-1-hydroxyethyl]-beta-l-erythro-hex-2-ulopyranonosyl-(2->4)-(6r)-3-deoxy-6-[(1r)-1,2-dihydroxyethyl]-beta-l-erythro-hex-2-ulopyranonosyl-(2->6)-2-amino-2-deoxy-4-o-phosphono-beta-d-glucopyranose 111 114 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2175 2.0439 2.6559 C.2 1 UNL1111111111 0.5856 2 N -4.8770 1.2807 -4.2985 N.3 1 UNL1111111111 -0.6453 3 O 5.6150 3.2199 3.1878 O.3 1 UNL1111111111 -0.5460 4 P -5.3900 4.6133 0.3251 P.3 1 UNL1111111111 0.3428 5 C 5.1491 2.1378 1.1145 C.3 1 UNL1111111111 0.4123 6 O 5.7979 4.7376 -1.4854 O.3 1 UNL1111111111 -0.5717 7 C 5.2803 3.5531 0.5610 C.3 1 UNL1111111111 -0.3777 8 O 4.9325 1.1011 3.3416 O.2 1 UNL1111111111 -0.4941 9 C 5.4320 3.4747 -0.9612 C.3 1 UNL1111111111 0.1075 10 O 7.7630 -0.0168 -2.1956 O.3 1 UNL1111111111 -0.5421 11 C 6.6258 2.5588 -1.3120 C.3 1 UNL1111111111 0.0845 12 O 6.7996 -1.9829 -0.7415 O.3 1 UNL1111111111 -0.5869 13 C 6.3783 1.1761 -0.6917 C.3 1 UNL1111111111 0.0426 14 O 3.8840 1.6973 0.6972 O.3 1 UNL1111111111 -0.4151 15 C 7.6286 0.2770 -0.8247 C.3 1 UNL1111111111 0.0931 16 O 6.1719 1.2712 0.7170 O.3 1 UNL1111111111 -0.4309 17 C 7.5147 -1.0198 0.0005 C.3 1 UNL1111111111 -0.0432 18 O 7.8085 3.0620 -0.7273 O.3 1 UNL1111111111 -0.5384 19 C -0.2053 -2.9761 -2.2981 C.2 1 UNL1111111111 0.6273 20 O 0.2979 -3.7860 -3.2456 O.3 1 UNL1111111111 -0.5281 21 C 0.6608 -3.0115 -1.0234 C.3 1 UNL1111111111 0.3908 22 O 3.6633 -4.8685 0.1619 O.3 1 UNL1111111111 -0.5725 23 C 1.6697 -4.1611 -1.0028 C.3 1 UNL1111111111 -0.3775 24 O -1.2125 -2.3455 -2.4763 O.2 1 UNL1111111111 -0.5552 25 C 2.5586 -3.9878 0.2289 C.3 1 UNL1111111111 0.1124 26 O 3.3131 -0.0052 -1.4630 O.3 1 UNL1111111111 -0.5329 27 C 3.2127 -2.5856 0.2402 C.3 1 UNL1111111111 0.0895 28 O -0.1007 -3.2000 0.1251 O.3 1 UNL1111111111 -0.4120 29 C 2.1258 -1.5018 0.0728 C.3 1 UNL1111111111 0.0122 30 O 1.2841 -1.7537 -1.0432 O.3 1 UNL1111111111 -0.3931 31 C 2.6662 -0.0821 -0.2247 C.3 1 UNL1111111111 0.1301 32 O 4.1497 -2.4630 -0.8131 O.3 1 UNL1111111111 -0.6007 33 C 3.6147 0.3190 0.9191 C.3 1 UNL1111111111 -0.1026 34 O -3.1740 0.1454 4.1389 O.2 1 UNL1111111111 -0.4650 35 C -2.3115 -0.4954 3.6099 C.2 1 UNL1111111111 0.5742 36 O -1.1885 -0.8703 4.2669 O.3 1 UNL1111111111 -0.5553 37 C -2.2499 -0.9781 2.1433 C.3 1 UNL1111111111 0.4148 38 O -4.8032 -4.3873 0.3029 O.3 1 UNL1111111111 -0.5843 39 C -1.0091 -1.7963 1.7971 C.3 1 UNL1111111111 -0.3431 40 O -7.2724 -3.3718 1.1966 O.3 1 UNL1111111111 -0.5463 41 C -1.1957 -2.3242 0.3737 C.3 1 UNL1111111111 0.1033 42 O -2.1940 0.1511 1.3172 O.3 1 UNL1111111111 -0.4296 43 C -2.4653 -3.1997 0.3148 C.3 1 UNL1111111111 0.0765 44 O -3.4423 -1.6955 2.0205 O.3 1 UNL1111111111 -0.4471 45 C -3.6705 -2.3644 0.7804 C.3 1 UNL1111111111 0.0365 46 O -2.2313 -4.2799 1.1912 O.3 1 UNL1111111111 -0.5360 47 C -4.8855 -3.2473 1.1381 C.3 1 UNL1111111111 0.0870 48 O -3.4290 -0.9171 -3.0367 O.3 1 UNL1111111111 -0.5734 49 C -6.2039 -2.5015 0.8894 C.3 1 UNL1111111111 -0.0584 50 O -6.3396 2.6576 -2.2130 O.3 1 UNL1111111111 -0.5916 51 C -3.4325 0.3411 -2.4486 C.3 1 UNL1111111111 0.3175 52 O -4.4121 3.3550 0.0859 O.3 1 UNL1111111111 -0.3640 53 C -4.7763 0.9851 -2.8622 C.3 1 UNL1111111111 -0.0732 54 O -3.4571 0.1308 -1.0410 O.3 1 UNL1111111111 -0.4728 55 C -4.9662 2.3099 -2.0879 C.3 1 UNL1111111111 0.0969 56 O -5.2060 5.1000 1.6779 O.2 1 UNL1111111111 -0.2105 57 C -4.7375 2.1372 -0.5700 C.3 1 UNL1111111111 0.0656 58 O -4.9480 5.5689 -0.8802 O.3 1 UNL1111111111 -0.3816 59 C -3.4289 1.3314 -0.2965 C.3 1 UNL1111111111 0.0809 60 O -6.8620 4.2308 -0.0939 O.3 1 UNL1111111111 -0.2830 61 C -3.3945 0.9031 1.1780 C.3 1 UNL1111111111 -0.0425 62 H -4.0419 1.7119 -4.6651 H 1 UNL1111111111 0.2499 63 H -5.0637 0.4447 -4.8362 H 1 UNL1111111111 0.2679 64 H 5.6871 3.2078 4.1762 H 1 UNL1111111111 0.3576 65 H 5.1395 5.4182 -1.2518 H 1 UNL1111111111 0.3239 66 H 4.4143 4.1718 0.8560 H 1 UNL1111111111 0.1658 67 H 6.1814 4.0403 1.0023 H 1 UNL1111111111 0.2010 68 H 4.4946 3.1400 -1.4590 H 1 UNL1111111111 0.1447 69 H 7.3279 -0.8824 -2.3897 H 1 UNL1111111111 0.3350 70 H 6.7866 2.4853 -2.4121 H 1 UNL1111111111 0.1564 71 H 5.8314 -1.9161 -0.6283 H 1 UNL1111111111 0.3382 72 H 5.4783 0.7023 -1.1489 H 1 UNL1111111111 0.1600 73 H 8.5531 0.8472 -0.5677 H 1 UNL1111111111 0.1752 74 H 7.0588 -0.8573 0.9904 H 1 UNL1111111111 0.1369 75 H 8.5074 -1.4961 0.1250 H 1 UNL1111111111 0.1497 76 H 7.8978 4.0153 -0.9546 H 1 UNL1111111111 0.3312 77 H -0.2303 -3.8005 -4.0891 H 1 UNL1111111111 0.3661 78 H 3.3761 -5.7947 0.0377 H 1 UNL1111111111 0.3354 79 H 1.1463 -5.1370 -0.9917 H 1 UNL1111111111 0.1776 80 H 2.2788 -4.1449 -1.9329 H 1 UNL1111111111 0.1913 81 H 2.0015 -4.1849 1.1742 H 1 UNL1111111111 0.1540 82 H 3.7982 -0.8435 -1.6388 H 1 UNL1111111111 0.3383 83 H 3.7980 -2.4354 1.1789 H 1 UNL1111111111 0.1518 84 H 1.4892 -1.4866 0.9938 H 1 UNL1111111111 0.1533 85 H 1.8314 0.6522 -0.3385 H 1 UNL1111111111 0.1681 86 H 4.4489 -3.3574 -1.1168 H 1 UNL1111111111 0.3705 87 H 4.5429 -0.2804 0.9153 H 1 UNL1111111111 0.1547 88 H 3.1335 0.2403 1.9124 H 1 UNL1111111111 0.1467 89 H -1.1632 -0.5778 5.2128 H 1 UNL1111111111 0.3577 90 H -5.7028 -4.7648 0.1638 H 1 UNL1111111111 0.3506 91 H -0.0951 -1.1817 1.8973 H 1 UNL1111111111 0.1715 92 H -0.8992 -2.6469 2.5091 H 1 UNL1111111111 0.2027 93 H -7.3786 -3.4682 2.1649 H 1 UNL1111111111 0.3183 94 H -1.2418 -1.4879 -0.3638 H 1 UNL1111111111 0.1743 95 H -2.6407 -3.6005 -0.7101 H 1 UNL1111111111 0.1485 96 H -3.9195 -1.5900 0.0166 H 1 UNL1111111111 0.1761 97 H -2.9871 -4.9084 1.1268 H 1 UNL1111111111 0.3338 98 H -4.8088 -3.6108 2.1910 H 1 UNL1111111111 0.1499 99 H -2.6541 -1.4498 -2.7605 H 1 UNL1111111111 0.3699 100 H -6.3609 -2.2816 -0.1856 H 1 UNL1111111111 0.1608 101 H -6.2712 -1.5684 1.4748 H 1 UNL1111111111 0.1393 102 H -6.5731 2.7373 -3.1678 H 1 UNL1111111111 0.3569 103 H -2.5221 0.9077 -2.7283 H 1 UNL1111111111 0.1088 104 H -5.6073 0.2780 -2.5861 H 1 UNL1111111111 0.1863 105 H -4.3524 3.1325 -2.5175 H 1 UNL1111111111 0.1445 106 H -5.6192 1.6264 -0.1117 H 1 UNL1111111111 0.1553 107 H -4.1280 6.1042 -0.5910 H 1 UNL1111111111 0.3200 108 H -2.5228 1.9170 -0.5649 H 1 UNL1111111111 0.1456 109 H -6.8132 3.7477 -1.0209 H 1 UNL1111111111 0.3480 110 H -4.2876 0.3262 1.4723 H 1 UNL1111111111 0.1532 111 H -3.2989 1.7855 1.8454 H 1 UNL1111111111 0.1668 @BOND 1 1 3 1 2 1 5 1 3 2 62 1 4 2 63 1 5 3 64 1 6 4 58 1 7 4 52 1 8 4 60 1 9 5 7 1 10 5 14 1 11 6 65 1 12 7 9 1 13 7 66 1 14 7 67 1 15 8 1 2 16 9 6 1 17 9 68 1 18 10 69 1 19 11 9 1 20 11 70 1 21 12 71 1 22 13 11 1 23 13 72 1 24 15 10 1 25 15 13 1 26 15 73 1 27 16 5 1 28 16 13 1 29 17 12 1 30 17 15 1 31 17 74 1 32 17 75 1 33 18 11 1 34 18 76 1 35 19 20 1 36 20 77 1 37 21 19 1 38 21 28 1 39 21 23 1 40 22 78 1 41 23 79 1 42 23 80 1 43 24 19 2 44 25 22 1 45 25 23 1 46 25 81 1 47 26 31 1 48 26 82 1 49 27 25 1 50 27 83 1 51 28 41 1 52 29 27 1 53 29 30 1 54 29 84 1 55 30 21 1 56 31 29 1 57 31 85 1 58 32 27 1 59 32 86 1 60 33 14 1 61 33 31 1 62 33 87 1 63 33 88 1 64 34 35 2 65 35 37 1 66 36 35 1 67 36 89 1 68 37 42 1 69 37 44 1 70 38 90 1 71 39 37 1 72 39 41 1 73 39 91 1 74 39 92 1 75 40 93 1 76 41 43 1 77 41 94 1 78 43 45 1 79 43 95 1 80 44 45 1 81 45 47 1 82 45 96 1 83 46 43 1 84 46 97 1 85 47 38 1 86 47 49 1 87 47 98 1 88 48 99 1 89 49 40 1 90 49 100 1 91 49 101 1 92 50 102 1 93 51 48 1 94 51 53 1 95 51 103 1 96 52 57 1 97 53 2 1 98 53 104 1 99 54 51 1 100 55 50 1 101 55 53 1 102 55 105 1 103 56 4 2 104 57 55 1 105 57 59 1 106 57 106 1 107 58 107 1 108 59 54 1 109 59 108 1 110 60 109 1 111 61 42 1 112 61 59 1 113 61 110 1 114 61 111 1