@MOLECULE 2-aminophenyl beta-d-glucopyranosiduronic acid 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8260 -0.4121 1.3770 O.3 1 UNL1111111111 -0.3696 2 O 0.5422 0.2202 -0.3280 O.3 1 UNL1111111111 -0.4215 3 O -2.7923 2.3637 -0.9087 O.3 1 UNL1111111111 -0.5609 4 O -3.6677 -0.2926 -0.8446 O.3 1 UNL1111111111 -0.5578 5 O -0.9862 2.6819 1.6084 O.3 1 UNL1111111111 -0.5432 6 O -2.1624 -2.6705 -1.0184 O.3 1 UNL1111111111 -0.6000 7 O -0.2889 -2.8554 0.1720 O.2 1 UNL1111111111 -0.4843 8 N 2.1043 -1.5089 1.2976 N.pl3 1 UNL1111111111 -0.5973 9 C -2.3781 1.4371 0.0716 C.3 1 UNL1111111111 0.0854 10 C -2.3312 0.0201 -0.5292 C.3 1 UNL1111111111 0.0676 11 C -0.9543 1.8713 0.4546 C.3 1 UNL1111111111 0.0517 12 C -1.8176 -0.9575 0.5454 C.3 1 UNL1111111111 -0.0128 13 C -0.0800 0.6650 0.8678 C.3 1 UNL1111111111 0.2839 14 C -1.2790 -2.2291 -0.0789 C.2 1 UNL1111111111 0.6193 15 C 1.9173 0.2921 -0.3325 C.ar 1 UNL1111111111 0.0697 16 C 2.6972 -0.6401 0.3892 C.ar 1 UNL1111111111 0.1953 17 C 2.4904 1.2420 -1.1679 C.ar 1 UNL1111111111 -0.1230 18 C 4.0943 -0.5881 0.2296 C.ar 1 UNL1111111111 -0.2735 19 C 3.8764 1.2753 -1.3066 C.ar 1 UNL1111111111 -0.2212 20 C 4.6664 0.3630 -0.6071 C.ar 1 UNL1111111111 -0.0838 21 H -3.0837 1.4984 0.9307 H 1 UNL1111111111 0.1559 22 H -1.7187 -0.0060 -1.4605 H 1 UNL1111111111 0.1620 23 H -0.4757 2.4395 -0.3798 H 1 UNL1111111111 0.1649 24 H -2.6383 -1.2212 1.2681 H 1 UNL1111111111 0.1940 25 H 0.6246 0.8841 1.7033 H 1 UNL1111111111 0.1842 26 H -3.6037 2.0323 -1.3570 H 1 UNL1111111111 0.3413 27 H -3.7131 -1.1845 -1.2630 H 1 UNL1111111111 0.3458 28 H -1.4820 3.5091 1.4238 H 1 UNL1111111111 0.3308 29 H 1.8548 1.9393 -1.7108 H 1 UNL1111111111 0.1626 30 H -1.8758 -3.4907 -1.4902 H 1 UNL1111111111 0.3701 31 H 4.7233 -1.2924 0.7658 H 1 UNL1111111111 0.1602 32 H 4.3392 2.0091 -1.9594 H 1 UNL1111111111 0.1533 33 H 5.7501 0.3940 -0.7196 H 1 UNL1111111111 0.1468 34 H 2.6328 -2.3092 1.5862 H 1 UNL1111111111 0.2862 35 H 1.1220 -1.7020 1.1597 H 1 UNL1111111111 0.3180 @BOND 1 1 12 1 2 1 13 1 3 2 13 1 4 2 15 1 5 3 9 1 6 3 26 1 7 4 10 1 8 4 27 1 9 5 11 1 10 5 28 1 11 6 14 1 12 6 30 1 13 7 14 2 14 8 16 1 15 8 34 1 16 8 35 1 17 9 10 1 18 9 11 1 19 9 21 1 20 10 12 1 21 10 22 1 22 11 13 1 23 11 23 1 24 12 14 1 25 12 24 1 26 13 25 1 27 15 16 ar 28 15 17 ar 29 16 18 ar 30 17 19 ar 31 17 29 1 32 18 20 ar 33 18 31 1 34 19 20 ar 35 19 32 1 36 20 33 1