@MOLECULE 6-o-{4-o-[(2e)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-alpha-d-xylopyranosyl}-d-glucose 57 58 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6553 -2.1056 1.6016 O.3 1 UNL111111 -0.4227 2 O 4.0646 -0.2874 0.2232 O.3 1 UNL111111 -0.4762 3 O 0.4112 -1.5639 0.2050 O.3 1 UNL111111 -0.4648 4 O 1.8293 -2.8660 -2.0269 O.3 1 UNL111111 -0.5201 5 O 4.6127 -1.9451 -1.8889 O.3 1 UNL111111 -0.5122 6 O 4.4712 2.4749 2.4055 O.3 1 UNL111111 -0.5714 7 O 4.5417 3.2058 -0.3334 O.3 1 UNL111111 -0.5779 8 O 2.2653 2.9596 -1.8350 O.3 1 UNL111111 -0.5764 9 O 0.8707 2.1792 0.8527 O.3 1 UNL111111 -0.5592 10 O -0.9607 -3.3350 0.4111 O.2 1 UNL111111 -0.5220 11 O -0.8994 2.0634 -1.1345 O.2 1 UNL111111 -0.4559 12 O -7.7701 -0.4396 0.7840 O.3 1 UNL111111 -0.2587 13 O -7.5256 2.0149 -0.2009 O.3 1 UNL111111 -0.5581 14 C 2.3608 -2.0992 -0.9817 C.3 1 UNL111111 0.0786 15 C 3.8606 -2.3736 -0.7884 C.3 1 UNL111111 0.0313 16 C 1.5748 -2.3749 0.3198 C.3 1 UNL111111 0.0360 17 C 4.3529 -1.6388 0.4835 C.3 1 UNL111111 0.2739 18 C 2.2670 -1.8452 1.5896 C.3 1 UNL111111 -0.0603 19 C 3.7660 1.7266 1.4273 C.3 1 UNL111111 0.0741 20 C 4.7902 0.6626 0.9904 C.3 1 UNL111111 -0.0412 21 C 3.3783 2.7057 0.3035 C.3 1 UNL111111 0.0654 22 C 2.5881 2.0240 -0.8263 C.3 1 UNL111111 0.1024 23 C 1.2388 1.4834 -0.3146 C.3 1 UNL111111 -0.0116 24 C -0.8233 -2.1509 0.2322 C.2 1 UNL111111 0.6388 25 C 0.1751 1.5838 -1.4002 C.2 1 UNL111111 0.3556 26 C -1.8348 -1.1130 0.0545 C.2 1 UNL111111 -0.3389 27 C -3.1288 -1.4637 -0.0488 C.2 1 UNL111111 0.0237 28 C -4.2387 -0.5418 -0.1485 C.ar 1 UNL111111 -0.1657 29 C -5.4880 -0.9584 0.3004 C.ar 1 UNL111111 -0.0890 30 C -4.1007 0.7980 -0.6627 C.ar 1 UNL111111 -0.0793 31 C -6.5377 -0.0561 0.2664 C.ar 1 UNL111111 -0.1714 32 C -5.2058 1.5408 -0.6650 C.ar 1 UNL111111 -0.1344 33 C -6.5296 1.3083 -0.2283 C.ar 1 UNL111111 0.4510 34 C -8.8526 -0.4044 1.1629 C.3 1 UNL111111 0.7042 35 H 2.1820 -1.0591 -1.3479 H 1 UNL111111 0.1683 36 H 4.0867 -3.4612 -0.7310 H 1 UNL111111 0.1593 37 H 1.3104 -3.4513 0.4071 H 1 UNL111111 0.1612 38 H 5.4163 -1.8169 0.7362 H 1 UNL111111 0.1444 39 H 2.0964 -0.7584 1.7148 H 1 UNL111111 0.1508 40 H 1.9204 -2.3714 2.4989 H 1 UNL111111 0.1536 41 H 2.8644 1.2563 1.8790 H 1 UNL111111 0.1543 42 H 5.2730 0.2100 1.8743 H 1 UNL111111 0.1460 43 H 5.5606 1.0761 0.3125 H 1 UNL111111 0.1503 44 H 2.8179 3.5804 0.7117 H 1 UNL111111 0.1512 45 H 3.1936 1.2248 -1.3141 H 1 UNL111111 0.1467 46 H 2.0029 -3.8222 -1.9097 H 1 UNL111111 0.3136 47 H 4.5069 -0.9733 -2.0167 H 1 UNL111111 0.3264 48 H 1.3474 0.4214 0.0286 H 1 UNL111111 0.1824 49 H 3.8507 2.9452 2.9962 H 1 UNL111111 0.3298 50 H 5.1793 3.5185 0.3461 H 1 UNL111111 0.3409 51 H 3.0187 3.5749 -1.9829 H 1 UNL111111 0.3502 52 H 0.4170 1.1962 -2.3950 H 1 UNL111111 0.1384 53 H 0.0536 2.7157 0.6898 H 1 UNL111111 0.3506 54 H -1.4890 -0.0785 0.0385 H 1 UNL111111 0.1972 55 H -3.4028 -2.5300 -0.0237 H 1 UNL111111 0.1586 56 H -5.6377 -1.9669 0.6816 H 1 UNL111111 0.1582 57 H -3.1347 1.1557 -1.0272 H 1 UNL111111 0.2000 @BOND 1 34 12 1 2 12 31 1 3 13 33 1 4 31 33 ar 5 31 29 ar 6 33 32 ar 7 56 29 1 8 29 28 ar 9 32 30 ar 10 28 30 ar 11 28 27 1 12 30 57 1 13 55 27 1 14 27 26 2 15 26 54 1 16 26 24 1 17 11 25 2 18 10 24 2 19 24 3 1 20 52 25 1 21 25 23 1 22 53 9 1 23 3 16 1 24 9 23 1 25 23 48 1 26 23 22 1 27 4 46 1 28 4 14 1 29 37 16 1 30 16 14 1 31 16 18 1 32 8 22 1 33 8 51 1 34 35 14 1 35 14 15 1 36 22 45 1 37 22 21 1 38 39 18 1 39 40 18 1 40 18 1 1 41 44 21 1 42 41 19 1 43 21 19 1 44 21 7 1 45 15 36 1 46 15 5 1 47 15 17 1 48 47 5 1 49 1 17 1 50 2 17 1 51 2 20 1 52 19 20 1 53 19 6 1 54 7 50 1 55 17 38 1 56 49 6 1 57 20 43 1 58 20 42 1