@MOLECULE (3r,4r)-3,4-bis(3,4-dihydroxybenzyl)dihydro-2(3h)-furanone 42 44 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.6541 0.2529 -0.2904 O.3 1 UNL111111111 -0.3916 2 O 4.4300 -0.9418 1.5700 O.2 1 UNL111111111 -0.4442 3 O -2.2646 1.5037 2.3455 O.3 1 UNL111111111 -0.4824 4 O -2.5399 -1.5868 -2.1676 O.3 1 UNL111111111 -0.4841 5 O -3.8252 1.6718 0.1163 O.3 1 UNL111111111 -0.4455 6 O -3.7014 -1.9073 0.2773 O.3 1 UNL111111111 -0.4467 7 C 2.3541 0.6684 -0.8723 C.3 1 UNL111111111 -0.1361 8 C 2.4216 -0.3361 0.2961 C.3 1 UNL111111111 -0.2113 9 C 3.8271 0.8108 -1.3142 C.3 1 UNL111111111 -0.0605 10 C 1.7773 2.0261 -0.4396 C.3 1 UNL111111111 -0.2931 11 C 1.9244 -1.7418 -0.0699 C.3 1 UNL111111111 -0.2784 12 C 3.8957 -0.4092 0.6408 C.2 1 UNL111111111 0.5744 13 C 0.2925 1.9374 -0.2589 C.ar 1 UNL111111111 0.0143 14 C 0.4288 -1.7956 -0.0103 C.ar 1 UNL111111111 0.0125 15 C -0.2500 1.7601 1.0189 C.ar 1 UNL111111111 -0.2568 16 C -0.5442 2.0302 -1.3710 C.ar 1 UNL111111111 -0.1820 17 C -0.3238 -1.6576 -1.1817 C.ar 1 UNL111111111 -0.2552 18 C -0.2061 -1.9768 1.2187 C.ar 1 UNL111111111 -0.1735 19 C -1.6279 1.6669 1.1521 C.ar 1 UNL111111111 0.1577 20 C -1.9295 1.9418 -1.2367 C.ar 1 UNL111111111 -0.1908 21 C -1.7081 -1.6954 -1.0932 C.ar 1 UNL111111111 0.1524 22 C -1.5971 -2.0147 1.3067 C.ar 1 UNL111111111 -0.1885 23 C -2.4748 1.7543 0.0296 C.ar 1 UNL111111111 0.1953 24 C -2.3525 -1.8681 0.1473 C.ar 1 UNL111111111 0.1958 25 H 1.7328 0.2634 -1.7025 H 1 UNL111111111 0.1604 26 H 1.8480 0.0361 1.1798 H 1 UNL111111111 0.1861 27 H 4.0572 0.2465 -2.2324 H 1 UNL111111111 0.1378 28 H 4.1694 1.8523 -1.4194 H 1 UNL111111111 0.1467 29 H 2.0181 2.7986 -1.2008 H 1 UNL111111111 0.1548 30 H 2.2748 2.3789 0.4868 H 1 UNL111111111 0.1575 31 H 2.3604 -2.4883 0.6344 H 1 UNL111111111 0.1725 32 H 2.3009 -2.0428 -1.0677 H 1 UNL111111111 0.1539 33 H 0.3939 1.7000 1.8908 H 1 UNL111111111 0.1631 34 H -0.1157 2.1768 -2.3603 H 1 UNL111111111 0.1536 35 H 0.1644 -1.5244 -2.1411 H 1 UNL111111111 0.1582 36 H 0.3886 -2.0939 2.1239 H 1 UNL111111111 0.1621 37 H -2.5885 2.0161 -2.0995 H 1 UNL111111111 0.1756 38 H -2.1009 -2.1567 2.2611 H 1 UNL111111111 0.1762 39 H -1.6286 1.3014 3.0735 H 1 UNL111111111 0.3374 40 H -2.0502 -1.3244 -2.9828 H 1 UNL111111111 0.3350 41 H -4.1047 1.4521 1.0465 H 1 UNL111111111 0.3440 42 H -4.1442 -1.7135 -0.5929 H 1 UNL111111111 0.3435 @BOND 1 1 9 1 2 1 12 1 3 2 12 2 4 3 19 1 5 3 39 1 6 4 21 1 7 4 40 1 8 5 23 1 9 5 41 1 10 6 24 1 11 6 42 1 12 7 8 1 13 7 9 1 14 7 10 1 15 7 25 1 16 8 11 1 17 8 12 1 18 8 26 1 19 9 27 1 20 9 28 1 21 10 13 1 22 10 29 1 23 10 30 1 24 11 14 1 25 11 31 1 26 11 32 1 27 13 15 ar 28 13 16 ar 29 14 17 ar 30 14 18 ar 31 15 19 ar 32 15 33 1 33 16 20 ar 34 16 34 1 35 17 21 ar 36 17 35 1 37 18 22 ar 38 18 36 1 39 19 23 ar 40 20 23 ar 41 20 37 1 42 21 24 ar 43 22 24 ar 44 22 38 1