@MOLECULE mannose pentaacetate 49 48 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5740 0.4803 -0.9993 O.3 1 UNL1111111111 -0.4407 2 O -0.0762 2.2746 0.7810 O.3 1 UNL1111111111 -0.4703 3 O -0.6141 -1.7217 0.6802 O.3 1 UNL1111111111 -0.4477 4 O -2.4932 0.3333 -0.8142 O.3 1 UNL1111111111 -0.4162 5 O 2.0635 -2.2696 0.4021 O.3 1 UNL1111111111 -0.4140 6 O -3.6409 2.4418 0.3128 O.2 1 UNL1111111111 -0.4003 7 O 3.0555 1.0901 0.5801 O.2 1 UNL1111111111 -0.5452 8 O 0.8086 3.5244 -0.8705 O.2 1 UNL1111111111 -0.4902 9 O -1.6229 -3.2877 -0.5722 O.2 1 UNL1111111111 -0.5256 10 O -3.9741 -0.7876 0.4513 O.2 1 UNL1111111111 -0.5344 11 O 3.8994 -1.7138 -0.7749 O.2 1 UNL1111111111 -0.5433 12 C 0.5935 0.1423 -0.0234 C.3 1 UNL1111111111 0.0591 13 C -0.4711 1.2538 -0.1319 C.3 1 UNL1111111111 0.0778 14 C 0.0961 -1.2517 -0.4661 C.3 1 UNL1111111111 0.0794 15 C -1.8714 0.8403 0.3601 C.3 1 UNL1111111111 -0.0283 16 C 1.2500 -2.2147 -0.7656 C.3 1 UNL1111111111 -0.0678 17 C -2.6504 2.0501 0.8691 C.2 1 UNL1111111111 0.3190 18 C 2.7836 0.9561 -0.5857 C.2 1 UNL1111111111 0.6656 19 C 0.5979 3.3624 0.2995 C.2 1 UNL1111111111 0.6467 20 C -1.4763 -2.7632 0.5013 C.2 1 UNL1111111111 0.6507 21 C -3.6043 -0.4408 -0.6406 C.2 1 UNL1111111111 0.6571 22 C 3.6280 1.2328 -1.7739 C.3 1 UNL1111111111 -0.5089 23 C 3.3761 -1.9424 0.2870 C.2 1 UNL1111111111 0.6437 24 C 0.9613 4.2421 1.4422 C.3 1 UNL1111111111 -0.5078 25 C -2.1530 -3.0694 1.7862 C.3 1 UNL1111111111 -0.5168 26 C -4.1801 -0.7781 -1.9670 C.3 1 UNL1111111111 -0.5090 27 C 3.9994 -1.9059 1.6360 C.3 1 UNL1111111111 -0.5147 28 H 1.0290 0.1003 1.0050 H 1 UNL1111111111 0.1870 29 H -0.5209 1.6503 -1.1796 H 1 UNL1111111111 0.1905 30 H -0.5970 -1.1893 -1.3387 H 1 UNL1111111111 0.1680 31 H -1.8362 0.0539 1.1536 H 1 UNL1111111111 0.1864 32 H 1.8210 -1.9016 -1.6619 H 1 UNL1111111111 0.1710 33 H 0.8876 -3.2532 -0.9021 H 1 UNL1111111111 0.1630 34 H -2.2623 2.5278 1.7765 H 1 UNL1111111111 0.1277 35 H 3.0392 1.5784 -2.6392 H 1 UNL1111111111 0.1931 36 H 4.3910 1.9932 -1.5490 H 1 UNL1111111111 0.1844 37 H 4.1573 0.3090 -2.0843 H 1 UNL1111111111 0.2108 38 H 1.9501 4.7015 1.2761 H 1 UNL1111111111 0.1887 39 H 0.2313 5.0592 1.5561 H 1 UNL1111111111 0.1872 40 H 1.0067 3.6959 2.3991 H 1 UNL1111111111 0.1912 41 H -3.1061 -2.5053 1.8572 H 1 UNL1111111111 0.2114 42 H -1.5477 -2.7945 2.6635 H 1 UNL1111111111 0.1865 43 H -2.4026 -4.1392 1.8569 H 1 UNL1111111111 0.1847 44 H -5.2495 -0.5100 -2.0026 H 1 UNL1111111111 0.1906 45 H -4.1038 -1.8635 -2.1563 H 1 UNL1111111111 0.1950 46 H -3.6773 -0.2571 -2.7985 H 1 UNL1111111111 0.1907 47 H 4.0764 -0.8534 1.9759 H 1 UNL1111111111 0.2044 48 H 5.0189 -2.3189 1.6146 H 1 UNL1111111111 0.1853 49 H 3.4158 -2.4496 2.3940 H 1 UNL1111111111 0.1846 @BOND 1 1 12 1 2 1 18 1 3 2 13 1 4 2 19 1 5 3 14 1 6 3 20 1 7 4 15 1 8 4 21 1 9 5 16 1 10 5 23 1 11 6 17 2 12 7 18 2 13 8 19 2 14 9 20 2 15 10 21 2 16 11 23 2 17 12 13 1 18 12 14 1 19 12 28 1 20 13 15 1 21 13 29 1 22 14 16 1 23 14 30 1 24 15 17 1 25 15 31 1 26 16 32 1 27 16 33 1 28 17 34 1 29 18 22 1 30 19 24 1 31 20 25 1 32 21 26 1 33 22 35 1 34 22 36 1 35 22 37 1 36 23 27 1 37 24 38 1 38 24 39 1 39 24 40 1 40 25 41 1 41 25 42 1 42 25 43 1 43 26 44 1 44 26 45 1 45 26 46 1 46 27 47 1 47 27 48 1 48 27 49 1