@MOLECULE n-(3-carboxy-4-hydroxyphenyl)-d-glucopyranosylamine 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1276 0.0553 -0.3794 O.3 1 UNL1111111111 -0.3459 2 O 4.9788 -0.8945 0.4868 O.3 1 UNL1111111111 -0.3736 3 O 4.1118 1.8996 0.3392 O.3 1 UNL1111111111 -0.4246 4 O 2.8533 -2.0585 -0.8243 O.3 1 UNL1111111111 -0.2901 5 O 0.4316 2.9711 -0.7683 O.3 1 UNL1111111111 -0.3044 6 O -5.0819 -0.5308 -0.3660 O.3 1 UNL1111111111 -0.2757 7 O -2.5274 2.2930 -0.1133 O.3 1 UNL1111111111 -0.4171 8 O -4.2360 1.8027 1.2309 O.2 1 UNL1111111111 -0.2682 9 N 0.2411 -1.9846 0.2389 N.pl3 1 UNL1111111111 -0.7068 10 C 3.6749 -0.4395 0.7438 C.3 1 UNL1111111111 -0.1976 11 C 3.4029 0.7866 -0.1577 C.3 1 UNL1111111111 -0.6215 12 C 2.6530 -1.5609 0.4794 C.3 1 UNL1111111111 -0.5317 13 C 1.9169 1.1978 -0.0864 C.3 1 UNL1111111111 0.8289 14 C 1.2205 -0.9797 0.6018 C.3 1 UNL1111111111 0.2596 15 C 1.5397 2.2101 -1.1774 C.3 1 UNL1111111111 -0.7116 16 C -1.1051 -1.5737 0.0655 C.ar 1 UNL1111111111 0.2589 17 C -1.5525 -0.2845 0.3747 C.ar 1 UNL1111111111 -0.2421 18 C -2.0248 -2.5460 -0.3772 C.ar 1 UNL1111111111 -0.2691 19 C -2.9005 0.0388 0.2331 C.ar 1 UNL1111111111 0.1969 20 C -3.3680 -2.2319 -0.5143 C.ar 1 UNL1111111111 -0.3090 21 C -3.7989 -0.9340 -0.2150 C.ar 1 UNL1111111111 -0.0449 22 C -3.3465 1.4069 0.5309 C.2 1 UNL1111111111 0.1846 23 H 3.7108 -0.1470 1.8190 H 1 UNL1111111111 0.2810 24 H 3.7356 0.5976 -1.2010 H 1 UNL1111111111 0.2543 25 H 2.8211 -2.4493 1.1267 H 1 UNL1111111111 0.3233 26 H 1.6581 1.5977 0.9205 H 1 UNL1111111111 0.0160 27 H 1.0035 -0.5619 1.6147 H 1 UNL1111111111 0.1729 28 H 1.3240 1.7158 -2.1413 H 1 UNL1111111111 0.2413 29 H 2.3381 2.9714 -1.3029 H 1 UNL1111111111 0.3159 30 H 0.5759 -2.6360 -0.4744 H 1 UNL1111111111 0.3953 31 H 4.9857 -1.4961 -0.2955 H 1 UNL1111111111 0.3506 32 H 5.0518 1.6494 0.4958 H 1 UNL1111111111 0.3922 33 H 2.5089 -1.4122 -1.4880 H 1 UNL1111111111 0.3225 34 H -0.3780 2.4161 -0.6971 H 1 UNL1111111111 0.2427 35 H -0.8568 0.4897 0.7063 H 1 UNL1111111111 0.1619 36 H -1.6765 -3.5527 -0.6090 H 1 UNL1111111111 0.2345 37 H -4.0763 -2.9825 -0.8541 H 1 UNL1111111111 0.2296 38 H -5.6694 -1.2573 -0.6932 H 1 UNL1111111111 0.3298 39 H -2.7689 3.2393 0.0400 H 1 UNL1111111111 0.3412 @BOND 1 1 13 1 2 1 14 1 3 2 10 1 4 2 31 1 5 3 11 1 6 3 32 1 7 4 12 1 8 4 33 1 9 5 15 1 10 5 34 1 11 6 21 1 12 6 38 1 13 7 22 1 14 7 39 1 15 8 22 2 16 9 14 1 17 9 16 1 18 9 30 1 19 10 11 1 20 10 12 1 21 10 23 1 22 11 13 1 23 11 24 1 24 12 14 1 25 12 25 1 26 13 15 1 27 13 26 1 28 14 27 1 29 15 28 1 30 15 29 1 31 16 17 ar 32 16 18 ar 33 17 19 ar 34 17 35 1 35 18 20 ar 36 18 36 1 37 19 21 ar 38 19 22 1 39 20 21 ar 40 20 37 1