@MOLECULE methyl 3,4-di-o-methyl-2,6-di-o-sulfo-alpha-d-glucopyranosyl-(1->4)-2,3-di-o-methyl-beta-d-glucopyranuronosyl-(1->4)-2,3,6-tri-o-sulfo-alpha-d-glucopyranosyl-(1->4)-3-o-methyl-2-o-sulfo-alpha-l-idopyranuronosyl-(1->4)-2,3,6-tri-o-sulfo-alpha-d-glucopyranoside 160 164 0 0 0 SMALL GASTEIGER @ATOM 1 O -10.2895 -0.0120 1.9790 O.3 1 UNL1111111111 -0.3993 2 C -11.5905 0.2136 2.4940 C.3 1 UNL1111111111 -0.1924 3 C -10.1636 0.2828 0.5980 C.3 1 UNL1111111111 0.0401 4 C -8.9845 -0.6031 0.1560 C.3 1 UNL1111111111 0.0612 5 O -8.5118 -0.2062 -1.1185 O.3 1 UNL1111111111 -0.4174 6 C -9.4106 -2.0656 -0.0495 C.3 1 UNL1111111111 0.0293 7 O -10.6566 -1.9967 -0.7293 O.3 1 UNL1111111111 -0.6885 8 S -11.3947 -3.3673 -1.2363 S.O2 1 UNL1111111111 2.5486 9 O -11.6690 -4.0694 0.2329 O.3 1 UNL1111111111 -0.8342 10 O -12.6341 -2.9870 -1.8355 O.2 1 UNL1111111111 -0.8315 11 O -10.4498 -4.2430 -1.8704 O.2 1 UNL1111111111 -0.9129 12 C -9.8432 1.7866 0.4572 C.3 1 UNL1111111111 0.0415 13 O -11.1344 2.3716 0.4145 O.3 1 UNL1111111111 -0.4091 14 C -11.1858 3.7256 0.8237 C.3 1 UNL1111111111 -0.1875 15 C -9.1279 2.1177 -0.8690 C.3 1 UNL1111111111 0.0874 16 O -8.5780 3.3966 -0.6130 O.3 1 UNL1111111111 -0.6898 17 S -7.8579 4.2930 -1.7805 S.O2 1 UNL1111111111 2.5615 18 O -7.0628 5.2925 -1.1488 O.2 1 UNL1111111111 -0.8165 19 O -9.1966 4.9856 -2.4415 O.3 1 UNL1111111111 -0.8260 20 O -7.3593 3.4151 -2.8062 O.2 1 UNL1111111111 -0.9460 21 C -8.0153 1.0921 -1.2170 C.3 1 UNL1111111111 0.2751 22 O -6.9925 1.3472 -0.2860 O.3 1 UNL1111111111 -0.4616 23 C -5.7870 0.6134 -0.4443 C.3 1 UNL1111111111 0.0624 24 C -5.0375 0.9961 0.8494 C.3 1 UNL1111111111 0.0230 25 O -3.6960 0.5718 0.8017 O.3 1 UNL1111111111 -0.4291 26 C -5.6075 0.2287 2.0359 C.2 1 UNL1111111111 0.6413 27 O -6.2019 -0.8098 2.0564 O.2 1 UNL1111111111 -0.4847 28 O -5.3695 0.9389 3.1649 O.3 1 UNL1111111111 -0.5534 29 C -5.0214 1.0960 -1.6923 C.3 1 UNL1111111111 0.0289 30 O -5.5212 0.2585 -2.7215 O.3 1 UNL1111111111 -0.3828 31 C -5.5156 0.8588 -4.0073 C.3 1 UNL1111111111 -0.2055 32 C -3.4962 0.8506 -1.6009 C.3 1 UNL1111111111 -0.0100 33 O -2.9751 1.7575 -2.5528 O.3 1 UNL1111111111 -0.3865 34 C -1.6174 1.5244 -2.8851 C.3 1 UNL1111111111 -0.2086 35 C -2.9331 1.2186 -0.2135 C.3 1 UNL1111111111 0.2732 36 O -1.6453 0.6428 -0.1513 O.3 1 UNL1111111111 -0.3866 37 C -1.0994 0.5374 1.1485 C.3 1 UNL1111111111 0.0266 38 C 0.2358 1.3202 1.2012 C.3 1 UNL1111111111 0.0397 39 O 0.7452 1.1628 2.5253 O.3 1 UNL1111111111 -0.4466 40 C 0.1197 2.8412 1.0331 C.3 1 UNL1111111111 0.0252 41 O 0.5507 3.0385 -0.3069 O.3 1 UNL1111111111 -0.6964 42 S 0.7996 4.5443 -0.9141 S.O2 1 UNL1111111111 2.5519 43 O 1.6245 4.4060 -2.0715 O.2 1 UNL1111111111 -0.8314 44 O 1.6279 5.2392 0.3278 O.3 1 UNL1111111111 -0.8233 45 O -0.4442 5.2618 -0.9458 O.2 1 UNL1111111111 -0.9106 46 C -0.7225 -0.9506 1.3644 C.3 1 UNL1111111111 0.1359 47 O -1.9234 -1.6757 1.3070 O.3 1 UNL1111111111 -0.6994 48 S -2.0149 -3.1762 0.6270 S.O2 1 UNL1111111111 2.6409 49 O -2.0925 -4.0980 1.7438 O.2 1 UNL1111111111 -0.9409 50 O -0.5485 -3.3503 -0.0313 O.3 1 UNL1111111111 -0.8613 51 O -2.9887 -3.1880 -0.4155 O.2 1 UNL1111111111 -0.8624 52 C -0.1482 -1.0650 2.7970 C.3 1 UNL1111111111 0.0905 53 O 0.2649 -2.3964 2.9150 O.3 1 UNL1111111111 -0.7322 54 S 0.2736 -3.1751 4.3877 S.O2 1 UNL1111111111 2.5846 55 O -1.0444 -4.0741 4.2103 O.3 1 UNL1111111111 -0.8310 56 O 1.4584 -3.9839 4.3936 O.2 1 UNL1111111111 -0.8907 57 O 0.0698 -2.1614 5.3849 O.2 1 UNL1111111111 -0.9049 58 C 1.1141 -0.1513 2.8604 C.3 1 UNL1111111111 0.2632 59 O 1.9628 -0.6537 1.8620 O.3 1 UNL1111111111 -0.4278 60 C 3.2981 -0.9323 2.2288 C.3 1 UNL1111111111 0.0626 61 C 4.2025 0.1964 1.7266 C.3 1 UNL1111111111 -0.0178 62 O 4.1017 0.3363 0.3199 O.3 1 UNL1111111111 -0.3545 63 C 3.7772 1.5443 2.2740 C.2 1 UNL1111111111 0.6485 64 O 3.5851 2.5808 1.7109 O.2 1 UNL1111111111 -0.4518 65 O 3.6012 1.4075 3.6198 O.3 1 UNL1111111111 -0.5801 66 C 3.6073 -2.2666 1.5151 C.3 1 UNL1111111111 0.0513 67 O 4.7342 -2.8138 2.1690 O.3 1 UNL1111111111 -0.4057 68 C 4.4752 -4.0369 2.8408 C.3 1 UNL1111111111 -0.2023 69 C 4.0161 -2.1298 0.0306 C.3 1 UNL1111111111 0.1041 70 O 2.7806 -2.3038 -0.6279 O.3 1 UNL1111111111 -0.7256 71 S 2.6278 -2.8421 -2.1747 S.O2 1 UNL1111111111 2.6129 72 O 3.1638 -4.3504 -2.0140 O.3 1 UNL1111111111 -0.8394 73 O 1.2146 -2.8553 -2.4416 O.2 1 UNL1111111111 -0.8796 74 O 3.5789 -2.1009 -2.9644 O.2 1 UNL1111111111 -0.9510 75 C 4.5797 -0.7519 -0.3972 C.3 1 UNL1111111111 0.2535 76 O 5.9845 -0.8918 -0.2070 O.3 1 UNL1111111111 -0.4452 77 C 6.7751 0.0248 -0.9248 C.3 1 UNL1111111111 0.0430 78 C 7.6465 -0.8057 -1.9007 C.3 1 UNL1111111111 0.0355 79 O 8.3861 0.1274 -2.6755 O.3 1 UNL1111111111 -0.4659 80 C 6.8862 -1.6550 -2.9168 C.3 1 UNL1111111111 0.0350 81 O 7.5602 -2.9125 -2.8081 O.3 1 UNL1111111111 -0.7190 82 S 6.9404 -4.2863 -3.4163 S.O2 1 UNL1111111111 2.6316 83 O 7.9972 -5.2324 -3.5861 O.2 1 UNL1111111111 -0.8719 84 O 5.7422 -4.6170 -2.6879 O.2 1 UNL1111111111 -0.9509 85 O 6.5171 -3.7732 -4.9127 O.3 1 UNL1111111111 -0.8310 86 C 7.7819 0.6986 0.0459 C.3 1 UNL1111111111 0.1397 87 O 7.0211 1.5593 0.8615 O.3 1 UNL1111111111 -0.7000 88 S 7.4343 1.8974 2.4192 S.O2 1 UNL1111111111 2.5822 89 O 6.1939 2.1269 3.0972 O.2 1 UNL1111111111 -0.8589 90 O 8.2034 3.3462 2.1939 O.3 1 UNL1111111111 -0.8633 91 O 8.4112 0.9877 2.9202 O.2 1 UNL1111111111 -0.8736 92 C 8.7057 1.6144 -0.8000 C.3 1 UNL1111111111 0.0850 93 O 9.6699 2.0703 0.1057 O.3 1 UNL1111111111 -0.7176 94 S 10.4492 3.5242 -0.1281 S.O2 1 UNL1111111111 2.5627 95 O 9.1168 4.4683 -0.0809 O.3 1 UNL1111111111 -0.8221 96 O 11.2064 3.7471 1.0658 O.2 1 UNL1111111111 -0.8637 97 O 10.9911 3.5423 -1.4507 O.2 1 UNL1111111111 -0.8690 98 C 9.3793 0.8184 -1.9485 C.3 1 UNL1111111111 0.2496 99 O 10.2619 -0.0866 -1.3524 O.3 1 UNL1111111111 -0.3867 100 C 11.0916 -0.7445 -2.3020 C.3 1 UNL1111111111 -0.1984 101 H -11.4719 -0.0059 3.5614 H 1 UNL1111111111 0.1405 102 H -11.8982 1.2552 2.3434 H 1 UNL1111111111 0.1354 103 H -12.3109 -0.4723 2.0337 H 1 UNL1111111111 0.1333 104 H -11.1007 0.0394 0.0430 H 1 UNL1111111111 0.1747 105 H -8.1434 -0.5460 0.8919 H 1 UNL1111111111 0.1686 106 H -8.6716 -2.6057 -0.6780 H 1 UNL1111111111 0.1583 107 H -9.5622 -2.5621 0.9302 H 1 UNL1111111111 0.1460 108 H -11.3140 -4.9626 0.3565 H 1 UNL1111111111 0.3909 109 H -9.2566 2.1557 1.3280 H 1 UNL1111111111 0.1637 110 H -12.2609 3.9436 0.8093 H 1 UNL1111111111 0.1384 111 H -10.7793 3.8495 1.8319 H 1 UNL1111111111 0.1217 112 H -10.6554 4.3657 0.1100 H 1 UNL1111111111 0.1425 113 H -9.8680 2.1827 -1.7001 H 1 UNL1111111111 0.1510 114 H -9.3691 4.7871 -3.3744 H 1 UNL1111111111 0.3926 115 H -7.6487 1.1312 -2.2731 H 1 UNL1111111111 0.1884 116 H -6.0058 -0.4795 -0.5097 H 1 UNL1111111111 0.1827 117 H -5.0932 2.1001 1.0320 H 1 UNL1111111111 0.1751 118 H -5.6936 0.5031 3.9918 H 1 UNL1111111111 0.3562 119 H -5.2323 2.1722 -1.9121 H 1 UNL1111111111 0.1756 120 H -5.8861 0.0531 -4.6507 H 1 UNL1111111111 0.1383 121 H -6.1903 1.7252 -4.0334 H 1 UNL1111111111 0.1524 122 H -4.5027 1.1568 -4.2979 H 1 UNL1111111111 0.1354 123 H -3.2501 -0.2030 -1.8692 H 1 UNL1111111111 0.1756 124 H -1.4324 2.2640 -3.6750 H 1 UNL1111111111 0.1485 125 H -0.9672 1.7152 -2.0205 H 1 UNL1111111111 0.1522 126 H -1.4658 0.5091 -3.2650 H 1 UNL1111111111 0.1261 127 H -2.8740 2.3081 -0.0146 H 1 UNL1111111111 0.1307 128 H -1.8066 0.8891 1.9317 H 1 UNL1111111111 0.1666 129 H 0.9762 0.9233 0.4576 H 1 UNL1111111111 0.1884 130 H -0.9132 3.2171 1.1442 H 1 UNL1111111111 0.1368 131 H 0.8138 3.3560 1.7383 H 1 UNL1111111111 0.1675 132 H 1.3152 6.1089 0.6210 H 1 UNL1111111111 0.3906 133 H 0.0232 -1.3043 0.6100 H 1 UNL1111111111 0.1819 134 H -0.3567 -3.2812 -0.9910 H 1 UNL1111111111 0.4441 135 H -0.8929 -0.7842 3.5760 H 1 UNL1111111111 0.1662 136 H -1.4558 -4.1539 3.2894 H 1 UNL1111111111 0.4584 137 H 1.5815 -0.0470 3.8617 H 1 UNL1111111111 0.1665 138 H 3.4105 -1.0573 3.3338 H 1 UNL1111111111 0.1669 139 H 5.2627 -0.0218 2.0071 H 1 UNL1111111111 0.1827 140 H 3.5468 2.2753 4.0891 H 1 UNL1111111111 0.3637 141 H 2.6987 -2.9286 1.5802 H 1 UNL1111111111 0.1970 142 H 5.4480 -4.2790 3.2857 H 1 UNL1111111111 0.1437 143 H 3.7142 -3.9116 3.6260 H 1 UNL1111111111 0.1680 144 H 4.1690 -4.8134 2.1327 H 1 UNL1111111111 0.1256 145 H 4.7367 -2.9435 -0.2331 H 1 UNL1111111111 0.1634 146 H 4.1226 -4.5358 -2.2242 H 1 UNL1111111111 0.4493 147 H 4.3234 -0.4658 -1.4476 H 1 UNL1111111111 0.1719 148 H 6.1566 0.7880 -1.4464 H 1 UNL1111111111 0.1643 149 H 8.3451 -1.4691 -1.3208 H 1 UNL1111111111 0.1825 150 H 5.8083 -1.7674 -2.6867 H 1 UNL1111111111 0.1732 151 H 7.0306 -1.2846 -3.9533 H 1 UNL1111111111 0.1578 152 H 6.9925 -4.1505 -5.6702 H 1 UNL1111111111 0.4017 153 H 8.3513 -0.0441 0.6507 H 1 UNL1111111111 0.1772 154 H 9.0404 3.4723 2.6801 H 1 UNL1111111111 0.4158 155 H 8.1103 2.4672 -1.2162 H 1 UNL1111111111 0.1650 156 H 8.5181 4.2847 0.6818 H 1 UNL1111111111 0.4178 157 H 9.8687 1.4504 -2.7231 H 1 UNL1111111111 0.1619 158 H 11.6056 -1.5027 -1.7014 H 1 UNL1111111111 0.1507 159 H 10.4922 -1.2218 -3.0847 H 1 UNL1111111111 0.1374 160 H 11.8080 -0.0344 -2.7281 H 1 UNL1111111111 0.1351 @BOND 1 1 2 1 2 1 3 1 3 2 101 1 4 2 102 1 5 2 103 1 6 3 4 1 7 3 12 1 8 3 104 1 9 4 5 1 10 4 6 1 11 4 105 1 12 5 21 1 13 6 7 1 14 6 106 1 15 6 107 1 16 7 8 1 17 8 9 1 18 8 10 2 19 8 11 2 20 9 108 1 21 12 13 1 22 12 15 1 23 12 109 1 24 13 14 1 25 14 110 1 26 14 111 1 27 14 112 1 28 15 16 1 29 15 21 1 30 15 113 1 31 16 17 1 32 17 18 2 33 17 19 1 34 17 20 2 35 19 114 1 36 21 22 1 37 21 115 1 38 22 23 1 39 23 24 1 40 23 29 1 41 23 116 1 42 24 25 1 43 24 26 1 44 24 117 1 45 25 35 1 46 26 27 2 47 26 28 1 48 28 118 1 49 29 30 1 50 29 32 1 51 29 119 1 52 30 31 1 53 31 120 1 54 31 121 1 55 31 122 1 56 32 33 1 57 32 35 1 58 32 123 1 59 33 34 1 60 34 124 1 61 34 125 1 62 34 126 1 63 35 36 1 64 35 127 1 65 36 37 1 66 37 38 1 67 37 46 1 68 37 128 1 69 38 39 1 70 38 40 1 71 38 129 1 72 39 58 1 73 40 41 1 74 40 130 1 75 40 131 1 76 41 42 1 77 42 43 2 78 42 44 1 79 42 45 2 80 44 132 1 81 46 47 1 82 46 52 1 83 46 133 1 84 47 48 1 85 48 49 2 86 48 50 1 87 48 51 2 88 50 134 1 89 52 53 1 90 52 58 1 91 52 135 1 92 53 54 1 93 54 55 1 94 54 56 2 95 54 57 2 96 55 136 1 97 58 59 1 98 58 137 1 99 59 60 1 100 60 61 1 101 60 66 1 102 60 138 1 103 61 62 1 104 61 63 1 105 61 139 1 106 62 75 1 107 63 64 2 108 63 65 1 109 65 140 1 110 66 67 1 111 66 69 1 112 66 141 1 113 67 68 1 114 68 142 1 115 68 143 1 116 68 144 1 117 69 70 1 118 69 75 1 119 69 145 1 120 70 71 1 121 71 72 1 122 71 73 2 123 71 74 2 124 72 146 1 125 75 76 1 126 75 147 1 127 76 77 1 128 77 78 1 129 77 86 1 130 77 148 1 131 78 79 1 132 78 80 1 133 78 149 1 134 79 98 1 135 80 81 1 136 80 150 1 137 80 151 1 138 81 82 1 139 82 83 2 140 82 84 2 141 82 85 1 142 85 152 1 143 86 87 1 144 86 92 1 145 86 153 1 146 87 88 1 147 88 89 2 148 88 90 1 149 88 91 2 150 90 154 1 151 92 93 1 152 92 98 1 153 92 155 1 154 93 94 1 155 94 95 1 156 94 96 2 157 94 97 2 158 95 156 1 159 98 99 1 160 98 157 1 161 99 100 1 162 100 158 1 163 100 159 1 164 100 160 1