@MOLECULE beta-d-glucopyranosyl-(1->4)-beta-d-glucopyranosyl-(1->4)-beta-d-glucopyranosyl-(1->4)-beta-d-mannopyranose 87 90 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0964 -0.5380 -1.2143 O.3 1 UNL11 -0.3892 2 O -1.3139 0.4771 0.1942 O.3 1 UNL11 -0.5325 3 O 3.5852 -0.0138 -0.5921 O.3 1 UNL11 -0.5308 4 O -4.8400 1.1173 0.1218 O.3 1 UNL11 -0.3898 5 O 4.9504 -0.5122 1.0994 O.3 1 UNL11 -0.3865 6 O -6.2267 -0.6251 -0.0559 O.3 1 UNL11 -0.5345 7 O 0.4198 -0.8999 1.7189 O.3 1 UNL11 -0.5868 8 O 8.4715 -0.3429 0.3598 O.3 1 UNL11 -0.4918 9 O -4.3932 -0.9134 -1.9991 O.3 1 UNL11 -0.5849 10 O -1.8764 -0.0938 -3.2934 O.3 1 UNL11 -0.5399 11 O 2.9358 -2.3967 1.9984 O.3 1 UNL11 -0.5397 12 O 5.2408 2.0763 -0.2860 O.3 1 UNL11 -0.5495 13 O -6.7687 2.3083 1.9267 O.3 1 UNL11 -0.5352 14 O -9.3954 1.8957 0.7097 O.3 1 UNL11 -0.5357 15 O -9.8271 -0.9372 0.1384 O.3 1 UNL11 -0.5183 16 O 7.7059 1.5147 -1.5113 O.3 1 UNL11 -0.5103 17 O 3.6328 0.9726 -3.1125 O.3 1 UNL11 -0.5254 18 O -1.3935 2.0198 2.4455 O.3 1 UNL11 -0.5208 19 O 9.9487 1.3267 0.0916 O.3 1 UNL11 -0.5093 20 O 8.4005 -2.9592 1.2926 O.3 1 UNL11 -0.5310 21 O -6.4716 -3.3593 -0.5289 O.3 1 UNL11 -0.5264 22 C 1.2115 -0.1284 -0.4315 C.3 1 UNL11 -0.0060 23 C -3.6752 0.3187 -0.0418 C.3 1 UNL11 -0.0067 24 C 1.3431 -1.1787 0.6874 C.3 1 UNL11 0.0656 25 C -3.5166 0.1014 -1.5592 C.3 1 UNL11 0.0659 26 C -0.9989 0.3362 -1.1860 C.3 1 UNL11 0.3205 27 C -2.1162 -0.4155 -1.9401 C.3 1 UNL11 0.0586 28 C 2.4252 -0.1851 -1.3769 C.3 1 UNL11 0.0718 29 C 2.7146 -1.1438 1.3885 C.3 1 UNL11 0.0596 30 C -2.5090 1.1712 0.4903 C.3 1 UNL11 0.0707 31 C 3.8654 -1.0218 0.3691 C.3 1 UNL11 0.3182 32 C 6.0729 -0.1461 0.3081 C.3 1 UNL11 -0.0097 33 C -5.9090 0.4857 0.7719 C.3 1 UNL11 0.3200 34 C 6.2274 1.3860 0.4385 C.3 1 UNL11 0.0657 35 C 7.2879 -0.8488 0.9516 C.3 1 UNL11 0.0428 36 C -7.0330 1.5448 0.7702 C.3 1 UNL11 0.0361 37 C -8.4273 0.9012 0.9183 C.3 1 UNL11 0.0307 38 C -8.5988 -0.2861 -0.0369 C.3 1 UNL11 0.0319 39 C 2.4597 1.0175 -2.3395 C.3 1 UNL11 -0.0249 40 C 7.5855 1.8185 -0.1451 C.3 1 UNL11 0.0229 41 C -7.4492 -1.2872 0.1974 C.3 1 UNL11 0.0522 42 C -2.5079 1.2700 2.0253 C.3 1 UNL11 -0.0280 43 C 8.6990 1.0488 0.6147 C.3 1 UNL11 0.3013 44 C 7.3270 -2.3482 0.6156 C.3 1 UNL11 -0.0198 45 C -7.4756 -2.4238 -0.8378 C.3 1 UNL11 -0.0201 46 H 1.0778 0.8876 -0.0009 H 1 UNL11 0.1592 47 H -3.7506 -0.6538 0.4897 H 1 UNL11 0.1588 48 H 1.1140 -2.2017 0.3028 H 1 UNL11 0.1581 49 H -3.7721 1.0299 -2.1240 H 1 UNL11 0.1572 50 H -0.7444 1.3295 -1.6077 H 1 UNL11 0.1396 51 H -2.0369 -1.5188 -1.8010 H 1 UNL11 0.1665 52 H 2.4873 -1.1473 -1.9301 H 1 UNL11 0.1560 53 H 2.7609 -0.3424 2.1621 H 1 UNL11 0.1652 54 H -2.4790 2.1813 0.0252 H 1 UNL11 0.1559 55 H 4.1250 -1.9670 -0.1482 H 1 UNL11 0.1375 56 H 5.9454 -0.4386 -0.7560 H 1 UNL11 0.1528 57 H -5.6279 0.1171 1.7793 H 1 UNL11 0.1397 58 H 6.1201 1.7040 1.5026 H 1 UNL11 0.1446 59 H 7.3168 -0.6903 2.0526 H 1 UNL11 0.1538 60 H -6.9696 2.2028 -0.1254 H 1 UNL11 0.1572 61 H -8.6113 0.6134 1.9837 H 1 UNL11 0.1672 62 H -8.6405 0.0392 -1.1036 H 1 UNL11 0.1631 63 H 2.3988 1.9814 -1.8038 H 1 UNL11 0.1263 64 H 1.6439 0.9435 -3.0866 H 1 UNL11 0.1640 65 H 7.7152 2.9227 -0.1210 H 1 UNL11 0.1787 66 H -7.4347 -1.6910 1.2324 H 1 UNL11 0.1470 67 H -3.3778 1.8585 2.3835 H 1 UNL11 0.1669 68 H -2.4963 0.2781 2.5097 H 1 UNL11 0.1268 69 H 8.7835 1.2402 1.7006 H 1 UNL11 0.1424 70 H -0.4344 -0.6060 1.3247 H 1 UNL11 0.3519 71 H -5.2563 -0.8266 -1.5312 H 1 UNL11 0.3518 72 H -2.5359 -0.5512 -3.8632 H 1 UNL11 0.3378 73 H 6.4318 -2.8717 1.0058 H 1 UNL11 0.1601 74 H 7.4374 -2.5279 -0.4687 H 1 UNL11 0.1265 75 H 2.2285 -2.5695 2.6612 H 1 UNL11 0.3370 76 H -8.4194 -3.0028 -0.7638 H 1 UNL11 0.1696 77 H -7.3465 -2.0521 -1.8698 H 1 UNL11 0.1307 78 H 4.4189 1.5339 -0.3181 H 1 UNL11 0.3420 79 H -7.4762 2.9853 2.0454 H 1 UNL11 0.3387 80 H -9.6217 1.9984 -0.2394 H 1 UNL11 0.3270 81 H -10.1059 -0.9454 1.0795 H 1 UNL11 0.3242 82 H 7.6690 0.5404 -1.6489 H 1 UNL11 0.3155 83 H 4.4202 1.1646 -2.5486 H 1 UNL11 0.3323 84 H -0.5646 1.5285 2.2382 H 1 UNL11 0.3254 85 H 9.9406 1.2658 -0.8971 H 1 UNL11 0.3415 86 H 9.2315 -2.4665 1.1030 H 1 UNL11 0.3278 87 H -5.5848 -2.9721 -0.7100 H 1 UNL11 0.3251 @BOND 1 1 22 1 2 1 26 1 3 2 26 1 4 2 30 1 5 3 28 1 6 3 31 1 7 4 23 1 8 4 33 1 9 5 31 1 10 5 32 1 11 6 33 1 12 6 41 1 13 7 24 1 14 7 70 1 15 8 35 1 16 8 43 1 17 9 25 1 18 9 71 1 19 10 27 1 20 10 72 1 21 11 29 1 22 11 75 1 23 12 34 1 24 12 78 1 25 13 36 1 26 13 79 1 27 14 37 1 28 14 80 1 29 15 38 1 30 15 81 1 31 16 40 1 32 16 82 1 33 17 39 1 34 17 83 1 35 18 42 1 36 18 84 1 37 19 43 1 38 19 85 1 39 20 44 1 40 20 86 1 41 21 45 1 42 21 87 1 43 22 24 1 44 22 46 1 45 23 25 1 46 23 47 1 47 24 29 1 48 24 48 1 49 25 27 1 50 25 49 1 51 26 27 1 52 26 50 1 53 27 51 1 54 28 22 1 55 28 39 1 56 28 52 1 57 29 31 1 58 29 53 1 59 30 23 1 60 30 42 1 61 30 54 1 62 31 55 1 63 32 34 1 64 32 56 1 65 33 36 1 66 33 57 1 67 34 40 1 68 34 58 1 69 35 32 1 70 35 44 1 71 35 59 1 72 36 37 1 73 36 60 1 74 37 38 1 75 37 61 1 76 38 41 1 77 38 62 1 78 39 63 1 79 39 64 1 80 40 43 1 81 40 65 1 82 41 45 1 83 41 66 1 84 42 67 1 85 42 68 1 86 43 69 1 87 44 73 1 88 44 74 1 89 45 76 1 90 45 77 1