@MOLECULE 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl hexopyranosiduronic acid 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.0332 -0.7758 0.4428 O.3 1 UNL1111111111 -0.4374 2 O -0.1224 -0.0235 1.3300 O.3 1 UNL1111111111 -0.3834 3 O -2.6813 3.0613 -0.7051 O.3 1 UNL1111111111 -0.5583 4 O -1.6321 2.4204 2.0116 O.3 1 UNL1111111111 -0.5496 5 O -4.7073 1.0786 -1.1917 O.3 1 UNL1111111111 -0.5643 6 O -4.9029 -1.6046 -1.3919 O.3 1 UNL1111111111 -0.6147 7 O -2.9984 -2.7286 -1.1098 O.2 1 UNL1111111111 -0.4244 8 O 2.1028 -2.5334 2.4810 O.3 1 UNL1111111111 -0.5433 9 O 4.5374 1.8179 -0.7362 O.3 1 UNL1111111111 -0.2615 10 O 4.8800 0.0687 -2.5930 O.3 1 UNL1111111111 -0.4347 11 C -2.9628 1.9285 0.0912 C.3 1 UNL1111111111 0.0726 12 C -1.6400 1.6521 0.8245 C.3 1 UNL1111111111 0.0582 13 C -3.3890 0.7599 -0.8144 C.3 1 UNL1111111111 0.0621 14 C -1.5030 0.2022 1.3408 C.3 1 UNL1111111111 0.3012 15 C -3.3459 -0.5485 0.0028 C.3 1 UNL1111111111 -0.0007 16 C -3.6480 -1.7572 -0.8644 C.2 1 UNL1111111111 0.6127 17 C 0.2440 -1.3903 1.5066 C.3 1 UNL1111111111 -0.0826 18 C 1.7418 -1.3100 1.8826 C.3 1 UNL1111111111 0.1300 19 C 2.5817 -0.9834 0.6795 C.ar 1 UNL1111111111 -0.0496 20 C 3.1514 0.2940 0.5899 C.ar 1 UNL1111111111 -0.2392 21 C 2.7743 -1.9156 -0.3313 C.ar 1 UNL1111111111 -0.1608 22 C 3.9185 0.6290 -0.5159 C.ar 1 UNL1111111111 0.1589 23 C 3.5507 -1.5924 -1.4496 C.ar 1 UNL1111111111 -0.2458 24 C 4.1170 -0.3300 -1.5419 C.ar 1 UNL1111111111 0.1883 25 C 4.3058 2.8367 0.2297 C.3 1 UNL1111111111 -0.2183 26 H -3.7777 2.1990 0.8047 H 1 UNL1111111111 0.1562 27 H -0.7638 1.9327 0.1892 H 1 UNL1111111111 0.1742 28 H -2.7592 0.7006 -1.7308 H 1 UNL1111111111 0.1594 29 H -1.9396 0.0315 2.3461 H 1 UNL1111111111 0.1367 30 H -4.0527 -0.5142 0.8681 H 1 UNL1111111111 0.1691 31 H 0.0692 -1.9265 0.5581 H 1 UNL1111111111 0.1502 32 H -0.3418 -1.8612 2.3132 H 1 UNL1111111111 0.1379 33 H -3.4494 3.2581 -1.2876 H 1 UNL1111111111 0.3395 34 H -1.5734 3.3754 1.7896 H 1 UNL1111111111 0.3340 35 H -5.1704 0.2792 -1.5325 H 1 UNL1111111111 0.3503 36 H 1.8926 -0.5843 2.7189 H 1 UNL1111111111 0.1622 37 H -5.1890 -2.3436 -1.9806 H 1 UNL1111111111 0.3713 38 H 2.9781 1.0126 1.3876 H 1 UNL1111111111 0.1701 39 H 2.3153 -2.9003 -0.2757 H 1 UNL1111111111 0.1501 40 H 2.2926 -3.2244 1.8156 H 1 UNL1111111111 0.3173 41 H 3.6997 -2.3249 -2.2377 H 1 UNL1111111111 0.1618 42 H 4.9699 -0.6515 -3.2656 H 1 UNL1111111111 0.3177 43 H 4.7132 2.5538 1.2051 H 1 UNL1111111111 0.1350 44 H 3.2423 3.0868 0.2939 H 1 UNL1111111111 0.1376 45 H 4.8721 3.6788 -0.1917 H 1 UNL1111111111 0.1541 @BOND 1 1 14 1 2 1 15 1 3 2 14 1 4 2 17 1 5 3 11 1 6 3 33 1 7 4 12 1 8 4 34 1 9 5 13 1 10 5 35 1 11 6 16 1 12 6 37 1 13 7 16 2 14 8 18 1 15 8 40 1 16 9 22 1 17 9 25 1 18 10 24 1 19 10 42 1 20 11 12 1 21 11 13 1 22 11 26 1 23 12 14 1 24 12 27 1 25 13 15 1 26 13 28 1 27 14 29 1 28 15 16 1 29 15 30 1 30 17 18 1 31 17 31 1 32 17 32 1 33 18 19 1 34 18 36 1 35 19 20 ar 36 19 21 ar 37 20 22 ar 38 20 38 1 39 21 23 ar 40 21 39 1 41 22 24 ar 42 23 24 ar 43 23 41 1 44 25 43 1 45 25 44 1 46 25 45 1