@MOLECULE b-nigerose 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2670 -0.7098 -0.2630 O.3 1 UNL1111111111 -0.4697 2 O 1.9441 0.5610 -1.2108 O.3 1 UNL1111111111 -0.4288 3 O -3.3358 0.7301 0.6727 O.3 1 UNL1111111111 -0.4929 4 O -1.9940 -2.4076 -0.5555 O.3 1 UNL1111111111 -0.5319 5 O 1.5869 -3.0201 -0.5944 O.3 1 UNL1111111111 -0.5453 6 O -0.6842 2.0680 -1.2855 O.3 1 UNL1111111111 -0.5555 7 O 3.9148 -2.2551 1.0021 O.3 1 UNL1111111111 -0.5663 8 O 3.7845 0.4738 1.8747 O.3 1 UNL1111111111 -0.5593 9 O -2.4933 2.7534 1.0397 O.3 1 UNL1111111111 -0.5322 10 O -5.7191 -0.9825 0.3521 O.3 1 UNL1111111111 -0.5369 11 O 1.9996 3.3222 -0.4236 O.3 1 UNL1111111111 -0.5407 12 C -0.9913 -0.2070 -0.6824 C.3 1 UNL1111111111 0.0291 13 C -1.9909 -1.1338 0.0300 C.3 1 UNL1111111111 0.0657 14 C 1.3105 -0.6840 -1.2063 C.3 1 UNL1111111111 0.2687 15 C 2.2628 -1.7975 -0.7071 C.3 1 UNL1111111111 0.0327 16 C -1.0915 1.2568 -0.2093 C.3 1 UNL1111111111 0.0202 17 C 2.8441 -1.3996 0.6606 C.3 1 UNL1111111111 0.0500 18 C 3.4744 0.0051 0.5804 C.3 1 UNL1111111111 0.0789 19 C -3.3915 -0.4965 -0.0239 C.3 1 UNL1111111111 0.0282 20 C 2.4274 1.0051 0.0505 C.3 1 UNL1111111111 0.0372 21 C -2.5381 1.7434 0.0787 C.3 1 UNL1111111111 0.3496 22 C -4.4163 -1.3309 0.7580 C.3 1 UNL1111111111 -0.0153 23 C 3.0338 2.3784 -0.2577 C.3 1 UNL1111111111 -0.0204 24 H -1.0941 -0.2619 -1.7891 H 1 UNL1111111111 0.1490 25 H -1.6667 -1.3502 1.0764 H 1 UNL1111111111 0.1751 26 H 0.9629 -0.8031 -2.2525 H 1 UNL1111111111 0.1492 27 H 3.0684 -2.0066 -1.4487 H 1 UNL1111111111 0.1706 28 H -0.4469 1.4261 0.6813 H 1 UNL1111111111 0.1456 29 H 2.0808 -1.4657 1.4682 H 1 UNL1111111111 0.1518 30 H 4.4087 -0.0054 -0.0220 H 1 UNL1111111111 0.1491 31 H -3.7384 -0.3197 -1.0658 H 1 UNL1111111111 0.1443 32 H 1.5762 1.0889 0.7640 H 1 UNL1111111111 0.1506 33 H -3.0452 2.1873 -0.8028 H 1 UNL1111111111 0.1588 34 H -4.3136 -1.1905 1.8493 H 1 UNL1111111111 0.1349 35 H -4.3397 -2.4080 0.5068 H 1 UNL1111111111 0.1632 36 H 3.5424 2.3937 -1.2433 H 1 UNL1111111111 0.1628 37 H 3.7324 2.6987 0.5372 H 1 UNL1111111111 0.1453 38 H -2.2832 -2.3820 -1.4914 H 1 UNL1111111111 0.3172 39 H 0.6595 -2.8838 -0.2742 H 1 UNL1111111111 0.3480 40 H 0.2982 2.2088 -1.2648 H 1 UNL1111111111 0.3607 41 H 3.6501 -3.1917 0.8563 H 1 UNL1111111111 0.3417 42 H 4.2680 -0.2245 2.3733 H 1 UNL1111111111 0.3437 43 H -2.5479 2.3846 1.9506 H 1 UNL1111111111 0.3337 44 H -5.8939 -0.0392 0.5620 H 1 UNL1111111111 0.3233 45 H 1.5783 3.5464 0.4312 H 1 UNL1111111111 0.3165 @BOND 1 1 12 1 2 1 14 1 3 2 14 1 4 2 20 1 5 3 19 1 6 3 21 1 7 4 13 1 8 4 38 1 9 5 15 1 10 5 39 1 11 6 16 1 12 6 40 1 13 7 17 1 14 7 41 1 15 8 18 1 16 8 42 1 17 9 21 1 18 9 43 1 19 10 22 1 20 10 44 1 21 11 23 1 22 11 45 1 23 12 13 1 24 12 16 1 25 12 24 1 26 13 19 1 27 13 25 1 28 14 15 1 29 14 26 1 30 15 17 1 31 15 27 1 32 16 21 1 33 16 28 1 34 17 18 1 35 17 29 1 36 18 20 1 37 18 30 1 38 19 22 1 39 19 31 1 40 20 23 1 41 20 32 1 42 21 33 1 43 22 34 1 44 22 35 1 45 23 36 1 46 23 37 1