@MOLECULE (8xi,9xi,14xi)-3,17-dioxoandrost-4-en-4-yl beta-d-glucopyranosiduronic acid 34 36 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.0605 -1.7974 -0.0278 C.ar 1 UNL1 -0.2335 2 C 4.4824 -1.6813 -0.1235 C.3 1 UNL1 0.4190 3 C 5.6698 -2.2189 -0.1577 C.1 1 UNL1 -0.7367 4 C 6.8407 -2.7189 -0.2046 C.1 1 UNL1 0.3457 5 O 6.4158 3.8129 0.0291 O.3 1 UNL1 -0.2653 6 C 3.6445 -0.5204 -0.1598 C.ar 1 UNL1 -0.0677 7 C 5.3797 3.2847 -0.0403 C.1 1 UNL1 0.4969 8 C 4.2376 2.7049 -0.1152 C.1 1 UNL1 -0.4033 9 C 3.0645 2.1244 -0.1936 C.ar 1 UNL1 0.1520 10 C 2.9021 0.6633 -0.2000 C.ar 1 UNL1 -0.0377 11 C 1.6883 -2.1174 0.0847 C.ar 1 UNL1 0.1362 12 C 1.6955 -4.4974 0.8111 C.2 1 UNL1 0.5175 13 C 1.1018 -3.4195 0.2764 C.ar 1 UNL1 -0.3827 14 C 0.9414 -0.9691 0.0122 C.ar 1 UNL1 -0.0614 15 C -0.3674 -0.1665 0.1266 C.ar 1 UNL1 0.1007 16 O -0.1752 -3.5863 -0.1850 O.2 1 UNL1 -0.1277 17 C -1.6593 -0.6888 0.3735 C.ar 1 UNL1 -0.2864 18 O -3.4473 0.7310 1.3628 O.2 1 UNL1 -0.2228 19 C -2.6124 0.0588 0.9314 C.1 1 UNL1 0.5133 20 C -5.9153 -1.2218 -0.1914 C.2 1 UNL1 0.4013 21 O -7.0441 -1.3532 -0.1736 O.2 1 UNL1 -0.4015 22 C -2.7884 -2.5466 -0.7414 C.1 1 UNL1 0.4848 23 O -3.5901 -2.9271 -1.4774 O.2 1 UNL1 -0.1868 24 C -1.8846 -2.1110 0.1540 C.ar 1 UNL1 -0.1555 25 O -1.1349 -3.0202 0.8045 O.2 1 UNL1 -0.0583 26 C -5.3680 2.8956 -0.1074 C.1 2 UNL2 0.6557 27 O -6.0486 1.9964 -0.4124 O.2 2 UNL2 -0.3293 28 O -4.6779 3.7898 0.1895 O.2 2 UNL2 -0.3265 29 C 0.3021 1.0287 -0.0198 C.ar 1 UNL1 -0.0920 30 O -1.2528 4.1933 -0.0925 O.2 1 UNL1 -0.1721 31 C -0.4489 3.3743 -0.0979 C.1 1 UNL1 0.5993 32 C 0.5192 2.4360 -0.0910 C.ar 1 UNL1 -0.3831 33 C 1.5887 0.2963 -0.1349 C.ar 1 UNL1 0.0191 34 C 1.8390 2.9640 -0.2237 C.ar 1 UNL1 0.0889 @BOND 1 23 22 2 2 22 24 2 3 27 26 2 4 34 9 ar 5 34 32 ar 6 4 3 3 7 10 9 ar 8 10 6 ar 9 10 33 ar 10 9 8 1 11 20 21 2 12 16 13 ar 13 16 25 ar 14 6 2 1 15 6 1 ar 16 3 2 1 17 33 29 ar 18 33 14 ar 19 2 1 1 20 8 7 3 21 26 28 2 22 31 30 2 23 31 32 2 24 32 29 ar 25 7 5 1 26 1 11 ar 27 29 15 ar 28 14 11 ar 29 14 15 ar 30 11 13 ar 31 15 17 ar 32 24 17 ar 33 24 25 ar 34 13 12 2 35 17 19 2 36 19 18 2