@MOLECULE octyl beta-d-galactopyranoside 48 48 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.3073 -0.1087 0.4656 C.3 1 UNL1111111111 -0.4395 2 C 8.0310 0.4974 -0.1179 C.3 1 UNL1111111111 -0.2513 3 C 6.7955 -0.2987 0.3231 C.3 1 UNL1111111111 -0.2734 4 C 5.5131 0.3441 -0.2196 C.3 1 UNL1111111111 -0.2748 5 C 4.2805 -0.4674 0.1985 C.3 1 UNL1111111111 -0.2690 6 C 2.9938 0.2163 -0.2808 C.3 1 UNL1111111111 -0.2671 7 C 1.7698 -0.6313 0.0777 C.3 1 UNL1111111111 -0.2973 8 C 0.4911 0.0941 -0.3460 C.3 1 UNL1111111111 -0.0162 9 O -0.5409 -0.8626 -0.0967 O.3 1 UNL1111111111 -0.4332 10 C -1.7922 -0.5026 -0.6109 C.3 1 UNL1111111111 0.2724 11 O -2.0745 0.8053 -0.1457 O.3 1 UNL1111111111 -0.4608 12 C -3.3773 1.2786 -0.4402 C.3 1 UNL1111111111 0.0464 13 C -3.4180 2.6291 0.2973 C.3 1 UNL1111111111 0.0017 14 O -2.6948 3.5864 -0.4445 O.3 1 UNL1111111111 -0.5497 15 C -4.4858 0.3446 0.0823 C.3 1 UNL1111111111 0.0682 16 O -4.4913 0.4899 1.4845 O.3 1 UNL1111111111 -0.5390 17 C -4.2100 -1.1173 -0.3273 C.3 1 UNL1111111111 0.0677 18 O -5.1259 -1.8860 0.4275 O.3 1 UNL1111111111 -0.5626 19 C -2.7702 -1.5113 0.0295 C.3 1 UNL1111111111 0.0364 20 O -2.5864 -2.7832 -0.5560 O.3 1 UNL1111111111 -0.5666 21 H 9.2899 -0.1006 1.5611 H 1 UNL1111111111 0.1428 22 H 9.4405 -1.1480 0.1454 H 1 UNL1111111111 0.1425 23 H 10.1938 0.4502 0.1463 H 1 UNL1111111111 0.1405 24 H 7.9352 1.5529 0.2000 H 1 UNL1111111111 0.1339 25 H 8.0927 0.5183 -1.2222 H 1 UNL1111111111 0.1333 26 H 6.8762 -1.3444 -0.0273 H 1 UNL1111111111 0.1367 27 H 6.7550 -0.3521 1.4270 H 1 UNL1111111111 0.1376 28 H 5.4271 1.3832 0.1495 H 1 UNL1111111111 0.1371 29 H 5.5629 0.4163 -1.3220 H 1 UNL1111111111 0.1357 30 H 4.3455 -1.4907 -0.2155 H 1 UNL1111111111 0.1374 31 H 4.2584 -0.5861 1.2980 H 1 UNL1111111111 0.1394 32 H 2.9101 1.2216 0.1748 H 1 UNL1111111111 0.1396 33 H 3.0379 0.3791 -1.3743 H 1 UNL1111111111 0.1370 34 H 1.8222 -1.6226 -0.4125 H 1 UNL1111111111 0.1508 35 H 1.7398 -0.8407 1.1646 H 1 UNL1111111111 0.1543 36 H 0.2933 0.9885 0.2707 H 1 UNL1111111111 0.1352 37 H 0.4945 0.3689 -1.4134 H 1 UNL1111111111 0.1161 38 H -1.7767 -0.5118 -1.7194 H 1 UNL1111111111 0.1183 39 H -3.4578 1.4150 -1.5420 H 1 UNL1111111111 0.1371 40 H -4.4391 3.0467 0.3477 H 1 UNL1111111111 0.1512 41 H -2.9977 2.5406 1.3178 H 1 UNL1111111111 0.1514 42 H -1.7549 3.3169 -0.5079 H 1 UNL1111111111 0.3209 43 H -5.4893 0.6665 -0.2836 H 1 UNL1111111111 0.1426 44 H -4.9366 -0.2897 1.8935 H 1 UNL1111111111 0.3403 45 H -4.4234 -1.2987 -1.4052 H 1 UNL1111111111 0.1447 46 H -4.8670 -2.8356 0.3889 H 1 UNL1111111111 0.3447 47 H -2.6134 -1.5825 1.1292 H 1 UNL1111111111 0.1663 48 H -1.6562 -3.0769 -0.4344 H 1 UNL1111111111 0.3404 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 1 18 6 32 1 19 6 33 1 20 7 8 1 21 7 34 1 22 7 35 1 23 8 9 1 24 8 36 1 25 8 37 1 26 9 10 1 27 10 11 1 28 10 19 1 29 10 38 1 30 11 12 1 31 12 13 1 32 12 15 1 33 12 39 1 34 13 14 1 35 13 40 1 36 13 41 1 37 14 42 1 38 15 16 1 39 15 17 1 40 15 43 1 41 16 44 1 42 17 18 1 43 17 19 1 44 17 45 1 45 18 46 1 46 19 20 1 47 19 47 1 48 20 48 1