@MOLECULE 2-phenyl-2-propanyl beta-d-glucopyranosiduronic acid 42 43 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0055 -0.7584 -0.2672 O.3 1 UNL111111111 -0.4211 2 O 0.7763 0.0554 -1.3258 O.3 1 UNL111111111 -0.3970 3 O 0.1664 2.6466 -0.2002 O.3 1 UNL111111111 -0.5513 4 O -2.7145 2.9044 -0.6613 O.3 1 UNL111111111 -0.5619 5 O -4.0102 0.9046 0.9499 O.3 1 UNL111111111 -0.5674 6 O -4.0260 -1.7841 1.1969 O.3 1 UNL111111111 -0.6177 7 O -2.6505 -2.8775 -0.1724 O.2 1 UNL111111111 -0.4290 8 C -0.7455 1.6625 -0.6464 C.3 1 UNL111111111 0.0624 9 C -2.0824 1.8818 0.0812 C.3 1 UNL111111111 0.0750 10 C -0.0661 0.3290 -0.2542 C.3 1 UNL111111111 0.2909 11 C -2.9554 0.6149 0.0638 C.3 1 UNL111111111 0.0624 12 C -2.1178 -0.5799 0.5720 C.3 1 UNL111111111 -0.0105 13 C 1.8192 -0.9096 -1.1165 C.3 1 UNL111111111 0.3041 14 C 2.8031 -0.3868 -0.0938 C.ar 1 UNL111111111 -0.0835 15 C -2.8876 -1.8804 0.4391 C.2 1 UNL111111111 0.6151 16 C 1.2035 -2.2551 -0.7500 C.3 1 UNL111111111 -0.4940 17 C 2.4814 -0.9439 -2.5007 C.3 1 UNL111111111 -0.4695 18 C 3.5851 -1.2607 0.6608 C.ar 1 UNL111111111 -0.1571 19 C 2.9577 0.9921 0.0664 C.ar 1 UNL111111111 -0.1425 20 C 4.5041 -0.7589 1.5809 C.ar 1 UNL111111111 -0.1538 21 C 3.8728 1.4913 0.9892 C.ar 1 UNL111111111 -0.1501 22 C 4.6468 0.6159 1.7489 C.ar 1 UNL111111111 -0.1500 23 H -0.8650 1.7425 -1.7527 H 1 UNL111111111 0.1679 24 H -1.9298 2.2527 1.1223 H 1 UNL111111111 0.1553 25 H 0.4478 0.3510 0.7278 H 1 UNL111111111 0.1393 26 H -3.3804 0.4258 -0.9473 H 1 UNL111111111 0.1550 27 H -1.7995 -0.4297 1.6324 H 1 UNL111111111 0.1699 28 H 0.2979 -2.4400 -1.3528 H 1 UNL111111111 0.1864 29 H 1.8897 -3.0873 -0.9295 H 1 UNL111111111 0.1506 30 H 0.8864 -2.2923 0.2987 H 1 UNL111111111 0.1603 31 H 1.7764 -1.2995 -3.2623 H 1 UNL111111111 0.1648 32 H 3.3561 -1.6012 -2.5015 H 1 UNL111111111 0.1566 33 H 2.8097 0.0592 -2.8031 H 1 UNL111111111 0.1633 34 H -0.1662 3.5384 -0.4488 H 1 UNL111111111 0.3359 35 H -3.6317 3.0379 -0.3302 H 1 UNL111111111 0.3393 36 H -4.4650 0.0755 1.2234 H 1 UNL111111111 0.3503 37 H 3.4843 -2.3373 0.5360 H 1 UNL111111111 0.1533 38 H 2.3533 1.6833 -0.5299 H 1 UNL111111111 0.1820 39 H -4.6011 -2.5848 1.1687 H 1 UNL111111111 0.3697 40 H 5.1116 -1.4450 2.1673 H 1 UNL111111111 0.1476 41 H 3.9817 2.5669 1.1150 H 1 UNL111111111 0.1513 42 H 5.3619 1.0059 2.4698 H 1 UNL111111111 0.1474 @BOND 1 1 10 1 2 1 12 1 3 2 10 1 4 2 13 1 5 3 8 1 6 3 34 1 7 4 9 1 8 4 35 1 9 5 11 1 10 5 36 1 11 6 15 1 12 6 39 1 13 7 15 2 14 8 9 1 15 8 10 1 16 8 23 1 17 9 11 1 18 9 24 1 19 10 25 1 20 11 12 1 21 11 26 1 22 12 15 1 23 12 27 1 24 13 14 1 25 13 16 1 26 13 17 1 27 14 18 ar 28 14 19 ar 29 16 28 1 30 16 29 1 31 16 30 1 32 17 31 1 33 17 32 1 34 17 33 1 35 18 20 ar 36 18 37 1 37 19 21 ar 38 19 38 1 39 20 22 ar 40 20 40 1 41 21 22 ar 42 21 41 1 43 22 42 1