@MOLECULE methyl b-cellobioside 48 49 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1788 0.8822 0.4900 O.3 1 UNL1111111111 -0.3982 2 O 1.5787 -0.5980 -0.4263 O.3 1 UNL1111111111 -0.5181 3 O -3.2786 0.6374 -0.4351 O.3 1 UNL1111111111 -0.4776 4 O -0.4458 -2.0215 0.6228 O.3 1 UNL1111111111 -0.5708 5 O 2.3350 2.8617 -0.0938 O.3 1 UNL1111111111 -0.5520 6 O 4.4907 1.4741 1.4720 O.3 1 UNL1111111111 -0.5563 7 O -3.0754 -1.9497 2.0454 O.3 1 UNL1111111111 -0.5431 8 O 5.1861 -0.8982 -0.1010 O.3 1 UNL1111111111 -0.5337 9 O -4.7330 -1.0836 -0.3080 O.3 1 UNL1111111111 -0.3944 10 O -2.8541 3.4349 -0.7329 O.3 1 UNL1111111111 -0.5341 11 O 1.9592 -2.9448 -1.8935 O.3 1 UNL1111111111 -0.5298 12 C -0.9795 0.2365 -0.0207 C.3 1 UNL1111111111 -0.0012 13 C -1.2858 -0.9299 0.9403 C.3 1 UNL1111111111 0.1032 14 C 1.3219 0.7955 -0.3198 C.3 1 UNL1111111111 0.3179 15 C -2.1093 1.2779 0.0395 C.3 1 UNL1111111111 0.0469 16 C 2.3886 1.5718 0.4826 C.3 1 UNL1111111111 0.0629 17 C 3.8200 1.0366 0.3069 C.3 1 UNL1111111111 0.0417 18 C -2.7158 -1.4670 0.7648 C.3 1 UNL1111111111 0.0553 19 C 3.8792 -0.4956 0.2199 C.3 1 UNL1111111111 0.0300 20 C 2.8702 -0.9979 -0.8235 C.3 1 UNL1111111111 0.0431 21 C -3.7686 -0.3793 0.4283 C.3 1 UNL1111111111 0.2746 22 C -1.8854 2.4332 -0.9465 C.3 1 UNL1111111111 -0.0203 23 C 2.7898 -2.5347 -0.8350 C.3 1 UNL1111111111 -0.0208 24 C -5.7828 -0.2778 -0.8171 C.3 1 UNL1111111111 -0.1813 25 H -0.8313 -0.1374 -1.0571 H 1 UNL1111111111 0.1585 26 H -1.0902 -0.6514 2.0042 H 1 UNL1111111111 0.1644 27 H 1.1416 1.1959 -1.3388 H 1 UNL1111111111 0.1408 28 H -2.2698 1.6633 1.0708 H 1 UNL1111111111 0.1518 29 H 2.1163 1.6290 1.5654 H 1 UNL1111111111 0.1744 30 H 4.3174 1.5178 -0.5680 H 1 UNL1111111111 0.1445 31 H -2.7325 -2.2906 0.0131 H 1 UNL1111111111 0.1656 32 H 3.7172 -0.9642 1.2214 H 1 UNL1111111111 0.1797 33 H 3.0735 -0.6019 -1.8422 H 1 UNL1111111111 0.1426 34 H -4.2136 0.1001 1.3250 H 1 UNL1111111111 0.1291 35 H -1.9372 2.0962 -1.9972 H 1 UNL1111111111 0.1294 36 H -0.9236 2.9492 -0.7525 H 1 UNL1111111111 0.1634 37 H 2.4159 -2.9396 0.1236 H 1 UNL1111111111 0.1372 38 H 3.7751 -2.9838 -1.0705 H 1 UNL1111111111 0.1612 39 H 0.4560 -1.6840 0.4232 H 1 UNL1111111111 0.3407 40 H 2.8309 3.5009 0.4639 H 1 UNL1111111111 0.3383 41 H 5.3470 1.0003 1.5697 H 1 UNL1111111111 0.3373 42 H -3.6900 -2.7079 1.9665 H 1 UNL1111111111 0.3262 43 H 5.4419 -0.6192 -1.0059 H 1 UNL1111111111 0.3178 44 H -3.7519 3.0456 -0.8069 H 1 UNL1111111111 0.3198 45 H 1.0218 -2.7261 -1.6841 H 1 UNL1111111111 0.3291 46 H -6.4615 -1.0160 -1.2630 H 1 UNL1111111111 0.1450 47 H -5.4014 0.4037 -1.5849 H 1 UNL1111111111 0.1369 48 H -6.2819 0.2735 -0.0156 H 1 UNL1111111111 0.1224 @BOND 1 1 12 1 2 1 14 1 3 2 14 1 4 2 20 1 5 3 15 1 6 3 21 1 7 4 13 1 8 4 39 1 9 5 16 1 10 5 40 1 11 6 17 1 12 6 41 1 13 7 18 1 14 7 42 1 15 8 19 1 16 8 43 1 17 9 21 1 18 9 24 1 19 10 22 1 20 10 44 1 21 11 23 1 22 11 45 1 23 12 13 1 24 12 15 1 25 12 25 1 26 13 18 1 27 13 26 1 28 14 16 1 29 14 27 1 30 15 22 1 31 15 28 1 32 16 17 1 33 16 29 1 34 17 19 1 35 17 30 1 36 18 21 1 37 18 31 1 38 19 20 1 39 19 32 1 40 20 23 1 41 20 33 1 42 21 34 1 43 22 35 1 44 22 36 1 45 23 37 1 46 23 38 1 47 24 46 1 48 24 47 1 49 24 48 1