@MOLECULE phenyl alpha-d-glucopyranosyl-(1->4)-beta-d-glucopyranosyl-(1->4)-beta-d-glucopyranoside 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3698 -0.1056 0.3678 O.3 1 UNL111111 -0.4181 2 O 1.3264 -1.5539 0.5214 O.3 1 UNL111111 -0.4068 3 O -3.9293 -0.6029 0.1161 O.3 1 UNL111111 -0.4484 4 O -4.9609 1.3158 0.8873 O.3 1 UNL111111 -0.3822 5 O 4.6313 -0.4540 -0.3355 O.3 1 UNL111111 -0.3930 6 O -2.8957 -3.1571 1.0450 O.3 1 UNL111111 -0.1788 7 O -0.4901 -3.5772 -0.5925 O.3 1 UNL111111 -0.1773 8 O 1.6252 0.9075 2.0418 O.3 1 UNL111111 -0.1619 9 O -6.2221 -2.0284 0.5408 O.3 1 UNL111111 -0.1637 10 O 4.4194 0.9458 2.9749 O.3 1 UNL111111 -0.1833 11 O -7.7704 -0.5987 -1.3747 O.3 1 UNL111111 -0.1824 12 O 5.8039 1.3177 0.3834 O.3 1 UNL111111 -0.2778 13 O -6.5392 1.7762 -2.3285 O.3 1 UNL111111 -0.1889 14 O -1.5201 2.6158 0.5890 O.3 1 UNL111111 -0.2194 15 O 2.7621 -2.8238 -1.9753 O.3 1 UNL111111 -0.2501 16 O -4.5672 4.2471 -0.6135 O.3 1 UNL111111 -0.2532 17 C -2.6460 -0.8190 0.6775 C.3 1 UNL111111 0.0722 18 C -2.2836 -2.2663 0.2622 C.3 1 UNL111111 -0.0206 19 C -0.7507 -2.5478 0.2169 C.3 1 UNL111111 -0.0671 20 C -1.7003 0.1913 0.0008 C.3 1 UNL111111 0.0014 21 C 0.1205 -1.3238 -0.1658 C.3 1 UNL111111 0.2823 22 C 2.3367 -0.5855 0.3158 C.3 1 UNL111111 0.0505 23 C 2.6083 0.0783 1.6870 C.3 1 UNL111111 -0.0183 24 C -4.9123 -0.0800 0.9741 C.3 1 UNL111111 0.2972 25 C 3.5851 -1.3880 -0.1142 C.3 1 UNL111111 -0.0016 26 C -6.2446 -0.6972 0.4614 C.3 1 UNL111111 -0.0632 27 C 3.9900 0.8058 1.7219 C.3 1 UNL111111 -0.0637 28 C -6.5690 -0.1984 -0.9751 C.3 1 UNL111111 -0.0141 29 C -6.4212 1.3561 -1.0713 C.3 1 UNL111111 -0.0283 30 C -5.0898 1.8229 -0.4314 C.3 1 UNL111111 -0.0139 31 C 5.0972 0.1661 0.8429 C.3 1 UNL111111 0.2557 32 C -1.9733 1.5564 0.4841 C.3 1 UNL111111 0.2346 33 C 3.4170 -2.0456 -1.4194 C.3 1 UNL111111 0.2652 34 C -5.1185 3.2969 -0.2435 C.3 1 UNL111111 0.2656 35 C 6.9102 1.0681 -0.3431 C.ar 1 UNL111111 0.2016 36 C 7.5231 -0.1143 -0.7408 C.ar 1 UNL111111 -0.0815 37 C 7.7238 2.0944 -0.8177 C.ar 1 UNL111111 -0.0562 38 C 8.6300 -0.2678 -1.4189 C.ar 1 UNL111111 -0.0624 39 C 8.8365 2.0095 -1.4944 C.ar 1 UNL111111 -0.0635 40 C 9.3777 0.7988 -1.8478 C.ar 1 UNL111111 0.1130 41 H -2.6398 -0.7124 1.7830 H 1 UNL111111 0.1585 42 H -2.7289 -2.4827 -0.7648 H 1 UNL111111 0.2221 43 H -0.4203 -2.9240 1.2440 H 1 UNL111111 0.2306 44 H -1.8214 0.1646 -1.1133 H 1 UNL111111 0.1639 45 H 0.2869 -1.2149 -1.2580 H 1 UNL111111 0.1347 46 H 2.0569 0.1793 -0.4395 H 1 UNL111111 0.1679 47 H 2.5805 -0.7108 2.5053 H 1 UNL111111 0.2143 48 H -4.7132 -0.2643 2.0505 H 1 UNL111111 0.1553 49 H 3.8866 -2.1356 0.6631 H 1 UNL111111 0.1673 50 H -7.0846 -0.3906 1.1587 H 1 UNL111111 0.2064 51 H 3.8237 1.8853 1.3752 H 1 UNL111111 0.2383 52 H -5.8536 -0.6863 -1.7110 H 1 UNL111111 0.2179 53 H -7.3052 1.8293 -0.5358 H 1 UNL111111 0.2151 54 H -4.2182 1.4884 -1.0420 H 1 UNL111111 0.1629 55 H 5.7729 -0.5244 1.3868 H 1 UNL111111 0.1455 @BOND 1 11 28 1 2 9 26 1 3 50 26 1 4 26 28 1 5 26 24 1 6 28 52 1 7 28 29 1 8 6 18 1 9 53 29 1 10 29 13 1 11 29 30 1 12 42 18 1 13 24 48 1 14 24 3 1 15 24 4 1 16 18 19 1 17 18 17 1 18 7 19 1 19 3 17 1 20 43 19 1 21 19 21 1 22 4 30 1 23 17 41 1 24 17 20 1 25 30 54 1 26 30 34 1 27 34 16 1 28 44 20 1 29 21 45 1 30 21 1 1 31 21 2 1 32 20 1 1 33 20 32 1 34 15 33 1 35 2 22 1 36 32 14 1 37 33 25 1 38 49 25 1 39 22 25 1 40 22 46 1 41 22 23 1 42 25 5 1 43 47 23 1 44 23 8 1 45 23 27 1 46 5 31 1 47 27 31 1 48 27 51 1 49 27 10 1 50 55 31 1 51 31 12 1 52 36 38 ar 53 36 35 ar 54 12 35 1 55 38 40 ar 56 35 37 ar 57 40 39 ar 58 37 39 ar