@MOLECULE mannuronic acid 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1943 1.7903 0.3658 O.3 1 UNL1111111111 -0.5749 2 O 1.4594 1.8740 0.5117 O.3 1 UNL1111111111 -0.5726 3 O -2.1837 -0.1608 -1.8212 O.3 1 UNL1111111111 -0.5280 4 O 1.4441 -1.4559 -0.7312 O.3 1 UNL1111111111 -0.5430 5 O -1.4217 -1.2554 1.4761 O.3 1 UNL1111111111 -0.5379 6 O -3.3302 -0.4090 0.6641 O.2 1 UNL1111111111 -0.5100 7 O 3.7545 -0.9202 0.4871 O.2 1 UNL1111111111 -0.4344 8 C -0.5026 0.9176 -0.5107 C.3 1 UNL1111111111 0.0687 9 C 0.8218 0.6442 0.2346 C.3 1 UNL1111111111 0.0946 10 C -1.3373 -0.3609 -0.7179 C.3 1 UNL1111111111 0.0196 11 C 1.8410 -0.1136 -0.6473 C.3 1 UNL1111111111 0.0053 12 C -2.1604 -0.6534 0.5210 C.2 1 UNL1111111111 0.6092 13 C 3.2244 0.0359 -0.0206 C.2 1 UNL1111111111 0.3215 14 H -0.3329 1.4322 -1.4840 H 1 UNL1111111111 0.1550 15 H 0.6360 0.1130 1.1977 H 1 UNL1111111111 0.1620 16 H -0.6998 -1.2371 -1.0192 H 1 UNL1111111111 0.2170 17 H 1.8342 0.2427 -1.7027 H 1 UNL1111111111 0.1676 18 H -1.9804 2.1791 -0.0693 H 1 UNL1111111111 0.3381 19 H 0.8109 2.5055 0.9045 H 1 UNL1111111111 0.3539 20 H 3.6906 1.0260 -0.0480 H 1 UNL1111111111 0.1407 21 H -3.0894 0.1142 -1.5413 H 1 UNL1111111111 0.3372 22 H 1.9343 -2.0092 -0.0712 H 1 UNL1111111111 0.3484 23 H -1.9272 -1.4410 2.3107 H 1 UNL1111111111 0.3621 @BOND 1 1 8 1 2 1 18 1 3 2 9 1 4 2 19 1 5 3 10 1 6 3 21 1 7 4 11 1 8 4 22 1 9 5 12 1 10 5 23 1 11 6 12 2 12 7 13 2 13 8 9 1 14 8 10 1 15 8 14 1 16 9 11 1 17 9 15 1 18 10 12 1 19 10 16 1 20 11 13 1 21 11 17 1 22 13 20 1