@MOLECULE (n-acetylneuraminosyl(alpha2-6)lactosamine) 88 90 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.8662 -1.2069 -0.3498 O.3 1 UNL1111111111 -0.4392 2 O 2.2368 -1.2243 -0.0712 O.3 1 UNL1111111111 -0.4698 3 O 3.7350 0.2613 0.6867 O.3 1 UNL1111111111 -0.3512 4 O -0.0411 -1.5130 -1.6080 O.3 1 UNL1111111111 -0.3779 5 O 3.5568 3.5992 -0.6578 O.3 1 UNL1111111111 -0.4840 6 O -3.1858 1.7035 -2.9261 O.3 1 UNL1111111111 -0.5420 7 O 2.2566 -4.7856 -0.7133 O.3 1 UNL1111111111 -0.5235 8 O 5.6513 -1.7617 1.0434 O.3 1 UNL1111111111 -0.4971 9 O 4.5623 -4.4267 1.0511 O.3 1 UNL1111111111 -0.5143 10 O 0.9346 0.9498 1.1310 O.3 1 UNL1111111111 -0.5425 11 O -4.6865 -1.0559 1.7395 O.3 1 UNL1111111111 -0.5477 12 O 2.1829 5.3461 -0.4232 O.3 1 UNL1111111111 -0.5057 13 O -2.7868 -2.9397 1.8558 O.3 1 UNL1111111111 -0.5596 14 O -1.5353 -2.7980 -3.5420 O.3 1 UNL1111111111 -0.5458 15 O 6.3865 2.7575 -1.0730 O.3 1 UNL1111111111 -0.5352 16 O -2.9041 -3.3409 -1.8748 O.2 1 UNL1111111111 -0.4760 17 O -1.5665 -2.3111 4.2115 O.3 1 UNL1111111111 -0.5672 18 O -4.7648 2.2351 0.8040 O.2 1 UNL1111111111 -0.5679 19 O -1.1797 3.5366 -0.3410 O.2 1 UNL1111111111 -0.5770 20 N -4.9948 0.6808 -0.8216 N.am 1 UNL1111111111 -0.5975 21 N 0.4048 3.7249 1.2605 N.am 1 UNL1111111111 -0.5858 22 C -3.5549 0.4523 -0.8869 C.3 1 UNL1111111111 -0.0300 23 C -3.2306 -0.8785 -0.1592 C.3 1 UNL1111111111 0.0581 24 C -1.4287 -1.3431 -1.6751 C.3 1 UNL1111111111 0.4143 25 C -3.0960 0.4178 -2.3687 C.3 1 UNL1111111111 0.1388 26 C -1.6500 -0.0756 -2.4890 C.3 1 UNL1111111111 -0.3931 27 C 1.9107 -2.4264 -0.7413 C.3 1 UNL1111111111 0.0611 28 C 3.0903 1.3423 0.0252 C.3 1 UNL1111111111 -0.0221 29 C 3.6310 -0.9523 -0.0005 C.3 1 UNL1111111111 0.2575 30 C 2.5217 -3.6242 0.0277 C.3 1 UNL1111111111 0.0426 31 C 4.2862 -2.0234 0.9037 C.3 1 UNL1111111111 0.0367 32 C 4.0274 -3.4033 0.2637 C.3 1 UNL1111111111 0.0252 33 C 1.9919 1.8504 0.9746 C.3 1 UNL1111111111 0.0942 34 C -3.3683 -0.7187 1.3791 C.3 1 UNL1111111111 0.1040 35 C 4.1719 2.4299 -0.1540 C.3 1 UNL1111111111 0.0458 36 C 1.4243 3.1721 0.3861 C.3 1 UNL1111111111 -0.0699 37 C 0.3844 -2.4889 -0.6567 C.3 1 UNL1111111111 -0.0576 38 C 2.5924 4.1877 0.2155 C.3 1 UNL1111111111 0.3293 39 C -2.3708 -1.6161 2.1383 C.3 1 UNL1111111111 0.0922 40 C -2.0651 -2.6039 -2.3113 C.2 1 UNL1111111111 0.5405 41 C 5.1846 2.0426 -1.2415 C.3 1 UNL1111111111 -0.0165 42 C -2.4652 -1.3609 3.6522 C.3 1 UNL1111111111 -0.0587 43 C -5.5037 1.5989 0.0781 C.2 1 UNL1111111111 0.6417 44 C -0.9115 3.7804 0.8197 C.2 1 UNL1111111111 0.6489 45 C -6.9984 1.7509 0.0846 C.3 1 UNL1111111111 -0.5330 46 C -1.9226 4.1777 1.8520 C.3 1 UNL1111111111 -0.5365 47 H -3.0133 1.3022 -0.3719 H 1 UNL1111111111 0.1996 48 H -3.8665 -1.7209 -0.5165 H 1 UNL1111111111 0.1633 49 H -3.7886 -0.1776 -3.0075 H 1 UNL1111111111 0.1439 50 H -1.3775 -0.2343 -3.5535 H 1 UNL1111111111 0.1894 51 H -0.9500 0.7134 -2.1289 H 1 UNL1111111111 0.1923 52 H 2.2594 -2.3756 -1.7955 H 1 UNL1111111111 0.1449 53 H 2.6565 1.0440 -0.9544 H 1 UNL1111111111 0.1556 54 H 4.0618 -0.8807 -1.0187 H 1 UNL1111111111 0.1115 55 H 1.9822 -3.8080 0.9871 H 1 UNL1111111111 0.1678 56 H 3.9049 -1.9440 1.9492 H 1 UNL1111111111 0.1805 57 H 4.6064 -3.5211 -0.6846 H 1 UNL1111111111 0.1484 58 H 2.3768 1.9828 2.0115 H 1 UNL1111111111 0.1489 59 H -3.2806 0.3511 1.6880 H 1 UNL1111111111 0.1719 60 H 4.6882 2.6506 0.8063 H 1 UNL1111111111 0.1530 61 H 0.9749 2.9634 -0.6272 H 1 UNL1111111111 0.1937 62 H 0.0028 -3.4875 -0.9468 H 1 UNL1111111111 0.1561 63 H 0.0200 -2.2210 0.3559 H 1 UNL1111111111 0.1649 64 H 3.0703 4.5318 1.1531 H 1 UNL1111111111 0.1376 65 H -5.5855 0.1250 -1.4155 H 1 UNL1111111111 0.3120 66 H -1.3212 -1.4910 1.7803 H 1 UNL1111111111 0.1562 67 H 4.7898 2.2354 -2.2562 H 1 UNL1111111111 0.1351 68 H 5.5004 0.9863 -1.1397 H 1 UNL1111111111 0.1491 69 H -2.7214 2.3659 -2.3596 H 1 UNL1111111111 0.3394 70 H 0.6360 3.8195 2.2343 H 1 UNL1111111111 0.3070 71 H 2.9978 -5.0247 -1.3066 H 1 UNL1111111111 0.3218 72 H 6.1754 -2.1333 0.3016 H 1 UNL1111111111 0.3132 73 H 4.1941 -4.4208 1.9601 H 1 UNL1111111111 0.3240 74 H 0.9408 0.2336 0.4570 H 1 UNL1111111111 0.3502 75 H -3.4863 -1.5448 4.0308 H 1 UNL1111111111 0.1350 76 H -2.1302 -0.3460 3.9254 H 1 UNL1111111111 0.1291 77 H -4.7944 -2.0360 1.7255 H 1 UNL1111111111 0.3357 78 H 1.7460 5.1462 -1.2839 H 1 UNL1111111111 0.3341 79 H -2.3436 -3.5604 2.4759 H 1 UNL1111111111 0.3380 80 H -1.8632 -3.6157 -3.9933 H 1 UNL1111111111 0.3521 81 H 6.1955 3.7203 -1.0151 H 1 UNL1111111111 0.3241 82 H -7.4903 0.8507 0.4797 H 1 UNL1111111111 0.1790 83 H -7.2823 2.5912 0.7392 H 1 UNL1111111111 0.1846 84 H -7.4035 1.9631 -0.9125 H 1 UNL1111111111 0.1716 85 H -1.6474 -2.3267 5.1825 H 1 UNL1111111111 0.3188 86 H -1.9197 5.2627 2.0251 H 1 UNL1111111111 0.1759 87 H -2.9428 3.9032 1.5018 H 1 UNL1111111111 0.2145 88 H -1.7770 3.6732 2.8142 H 1 UNL1111111111 0.1697 @BOND 1 1 23 1 2 1 24 1 3 2 27 1 4 2 29 1 5 3 28 1 6 3 29 1 7 4 24 1 8 4 37 1 9 5 35 1 10 5 38 1 11 6 25 1 12 6 69 1 13 7 30 1 14 7 71 1 15 8 31 1 16 8 72 1 17 9 32 1 18 9 73 1 19 10 33 1 20 10 74 1 21 11 34 1 22 11 77 1 23 12 38 1 24 12 78 1 25 13 39 1 26 13 79 1 27 14 40 1 28 14 80 1 29 15 41 1 30 15 81 1 31 16 40 2 32 17 42 1 33 17 85 1 34 18 43 2 35 19 44 2 36 20 22 1 37 20 43 am 38 20 65 1 39 21 36 1 40 21 44 am 41 21 70 1 42 22 23 1 43 22 25 1 44 22 47 1 45 23 34 1 46 23 48 1 47 24 26 1 48 24 40 1 49 25 26 1 50 25 49 1 51 26 50 1 52 26 51 1 53 27 30 1 54 27 37 1 55 27 52 1 56 28 33 1 57 28 35 1 58 28 53 1 59 29 31 1 60 29 54 1 61 30 32 1 62 30 55 1 63 31 32 1 64 31 56 1 65 32 57 1 66 33 36 1 67 33 58 1 68 34 39 1 69 34 59 1 70 35 41 1 71 35 60 1 72 36 38 1 73 36 61 1 74 37 62 1 75 37 63 1 76 38 64 1 77 39 42 1 78 39 66 1 79 41 67 1 80 41 68 1 81 42 75 1 82 42 76 1 83 43 45 1 84 44 46 1 85 45 82 1 86 45 83 1 87 45 84 1 88 46 86 1 89 46 87 1 90 46 88 1