@MOLECULE 4-{(3s)-7-[4-(beta-d-glucopyranosyloxy)-3-hydroxyphenyl]-3-hydroxyheptyl}-2-hydroxyphenyl beta-d-glucopyranoside 90 93 0 0 0 SMALL USER_CHARGES @ATOM 1 O 2.9115 -1.0975 0.2480 O.3 1 UNL11 -0.4491 2 O 0.6839 2.0635 -1.1442 O.3 1 UNL11 -0.4708 3 O 1.6198 -2.6260 -0.7622 O.3 1 UNL11 -0.3194 4 O -0.2242 2.4741 0.8280 O.3 1 UNL11 -0.2961 5 O 5.9853 -3.7498 0.5325 O.3 1 UNL11 -0.5675 6 O 6.0104 -1.2885 2.0561 O.3 1 UNL11 -0.5562 7 O 3.9235 4.1241 -0.0118 O.3 1 UNL11 -0.5698 8 O 3.5281 3.3341 -2.8912 O.3 1 UNL11 -0.5528 9 O 3.2280 -4.7244 0.4507 O.3 1 UNL11 -0.5687 10 O 1.0153 5.2019 0.4679 O.3 1 UNL11 -0.5523 11 O 3.1409 1.5437 1.2938 O.3 1 UNL11 -0.5867 12 O 0.2306 0.8538 -3.5782 O.3 1 UNL11 -0.5346 13 O -6.6166 -3.4911 -0.9382 O.3 1 UNL11 -0.5752 14 O 0.2470 -4.8924 -0.4604 O.3 1 UNL11 -0.4827 15 O -1.2844 2.0883 3.1528 O.3 1 UNL11 -0.4285 16 C 4.8196 -3.1138 1.0177 C.3 1 UNL11 0.0679 17 C 5.1593 -1.6145 0.9796 C.3 1 UNL11 0.0683 18 C 2.7168 4.0321 -0.7300 C.3 1 UNL11 0.0493 19 C 2.8375 2.8803 -1.7467 C.3 1 UNL11 0.0473 20 C 3.6339 -3.4212 0.0927 C.3 1 UNL11 0.0309 21 C 3.8948 -0.7575 1.2079 C.3 1 UNL11 0.0529 22 C 1.5428 3.9048 0.2561 C.3 1 UNL11 0.0293 23 C 1.4565 2.4504 -2.2670 C.3 1 UNL11 0.0549 24 C 2.4655 -2.4425 0.3550 C.3 1 UNL11 0.2536 25 C 0.3222 3.1397 -0.2979 C.3 1 UNL11 0.2761 26 C 4.2110 0.7138 0.9167 C.3 1 UNL11 -0.0061 27 C 1.5240 1.1670 -3.1092 C.3 1 UNL11 -0.0182 28 C -6.1616 -2.1665 -1.1852 C.3 1 UNL11 0.1589 29 C -6.7548 -1.3665 -0.0159 C.3 1 UNL11 -0.3088 30 C 0.2820 -2.5393 -0.4595 C.ar 1 UNL11 0.0614 31 C -6.3465 0.1067 -0.0696 C.3 1 UNL11 -0.2736 32 C -1.5852 2.3435 0.8356 C.ar 1 UNL11 0.1286 33 C -4.6278 -2.1413 -1.2753 C.3 1 UNL11 -0.3201 34 C -6.4090 0.7435 1.3243 C.3 1 UNL11 -0.2535 35 C -3.9587 -2.4052 0.0806 C.3 1 UNL11 -0.2875 36 C -5.8480 2.1747 1.3080 C.3 1 UNL11 -0.2927 37 C -2.4738 -2.4621 -0.0963 C.ar 1 UNL11 0.0876 38 C -4.3587 2.1809 1.1416 C.ar 1 UNL11 0.0540 39 C -0.4542 -3.7319 -0.3664 C.ar 1 UNL11 0.2483 40 C -2.1561 2.1643 2.1174 C.ar 1 UNL11 0.2253 41 C -0.3579 -1.3092 -0.3552 C.ar 1 UNL11 -0.1150 42 C -2.4067 2.3687 -0.2825 C.ar 1 UNL11 -0.2028 43 C -1.8346 -3.7006 -0.1866 C.ar 1 UNL11 -0.3181 44 C -1.7379 -1.2761 -0.1731 C.ar 1 UNL11 -0.2268 45 C -3.5341 2.0795 2.2698 C.ar 1 UNL11 -0.3026 46 C -3.7928 2.3023 -0.1250 C.ar 1 UNL11 -0.2048 47 H 4.6364 -3.4773 2.0549 H 1 UNL11 0.1545 48 H 5.6770 -1.3573 0.0271 H 1 UNL11 0.1496 49 H 2.6687 5.0162 -1.2633 H 1 UNL11 0.1752 50 H 3.4001 2.0208 -1.3167 H 1 UNL11 0.1436 51 H 3.9318 -3.4199 -0.9811 H 1 UNL11 0.1634 52 H 3.4848 -0.8891 2.2330 H 1 UNL11 0.1553 53 H 1.8696 3.4790 1.2362 H 1 UNL11 0.1714 54 H 0.9488 3.2671 -2.8256 H 1 UNL11 0.1526 55 H 1.9533 -2.5980 1.3241 H 1 UNL11 0.1351 56 H -0.3985 3.8118 -0.8101 H 1 UNL11 0.1492 57 H 5.0523 1.0634 1.5493 H 1 UNL11 0.1626 58 H 4.4367 0.8776 -0.1517 H 1 UNL11 0.1255 59 H 1.9247 0.3105 -2.5372 H 1 UNL11 0.1403 60 H 2.1187 1.3237 -4.0302 H 1 UNL11 0.1604 61 H 5.8014 -4.7020 0.3750 H 1 UNL11 0.3409 62 H 6.7983 -1.8773 2.0452 H 1 UNL11 0.3397 63 H 4.0000 3.3766 0.6308 H 1 UNL11 0.3427 64 H 4.3720 3.7619 -2.6246 H 1 UNL11 0.3334 65 H 2.3556 -4.9319 0.0367 H 1 UNL11 0.3519 66 H 1.6275 5.7349 1.0172 H 1 UNL11 0.3329 67 H -6.6093 -1.8437 -2.1538 H 1 UNL11 0.1125 68 H -7.8576 -1.4694 -0.0308 H 1 UNL11 0.1526 69 H -6.4469 -1.8361 0.9391 H 1 UNL11 0.1571 70 H -5.3171 0.2115 -0.4675 H 1 UNL11 0.1519 71 H -6.9964 0.6579 -0.7732 H 1 UNL11 0.1351 72 H -4.2882 -2.8953 -2.0128 H 1 UNL11 0.1466 73 H -4.2895 -1.1666 -1.6790 H 1 UNL11 0.1558 74 H -5.8410 0.1302 2.0501 H 1 UNL11 0.1424 75 H -7.4536 0.7559 1.6865 H 1 UNL11 0.1357 76 H -4.2302 -1.6074 0.8045 H 1 UNL11 0.1616 77 H -4.3608 -3.3409 0.5197 H 1 UNL11 0.1587 78 H -6.1304 2.6934 2.2470 H 1 UNL11 0.1472 79 H -6.3349 2.7606 0.5022 H 1 UNL11 0.1499 80 H 2.2948 1.2502 0.8788 H 1 UNL11 0.3534 81 H -0.3588 0.6814 -2.8111 H 1 UNL11 0.3212 82 H 0.2280 -0.3870 -0.4142 H 1 UNL11 0.1879 83 H -1.9803 2.4486 -1.2827 H 1 UNL11 0.1731 84 H -2.4058 -4.6202 -0.1176 H 1 UNL11 0.1638 85 H -2.2457 -0.3151 -0.0883 H 1 UNL11 0.1709 86 H -3.9716 1.9480 3.2541 H 1 UNL11 0.1625 87 H -4.4302 2.3583 -1.0051 H 1 UNL11 0.1583 88 H -6.1561 -4.1331 -1.5067 H 1 UNL11 0.3145 89 H -0.3367 -5.6852 -0.3756 H 1 UNL11 0.3351 90 H -1.7529 1.9443 4.0127 H 1 UNL11 0.3182 @BOND 1 60 27 1 2 12 27 1 3 12 81 1 4 27 59 1 5 27 23 1 6 8 64 1 7 8 19 1 8 54 23 1 9 23 19 1 10 23 2 1 11 67 28 1 12 72 33 1 13 19 50 1 14 19 18 1 15 73 33 1 16 88 13 1 17 83 42 1 18 33 28 1 19 33 35 1 20 49 18 1 21 28 13 1 22 28 29 1 23 2 25 1 24 87 46 1 25 51 20 1 26 56 25 1 27 71 31 1 28 3 30 1 29 3 24 1 30 18 7 1 31 18 22 1 32 70 31 1 33 14 89 1 34 14 39 1 35 30 39 ar 36 30 41 ar 37 82 41 1 38 39 43 ar 39 41 44 ar 40 25 22 1 41 25 4 1 42 42 46 ar 43 42 32 ar 44 43 84 1 45 43 37 ar 46 44 37 ar 47 44 85 1 48 58 26 1 49 46 38 ar 50 37 35 1 51 31 29 1 52 31 34 1 53 68 29 1 54 29 69 1 55 7 63 1 56 48 17 1 57 65 9 1 58 35 77 1 59 35 76 1 60 20 24 1 61 20 9 1 62 20 16 1 63 1 24 1 64 1 21 1 65 22 10 1 66 22 53 1 67 24 55 1 68 61 5 1 69 10 66 1 70 79 36 1 71 5 16 1 72 4 32 1 73 32 40 ar 74 80 11 1 75 26 21 1 76 26 11 1 77 26 57 1 78 17 16 1 79 17 21 1 80 17 6 1 81 16 47 1 82 38 36 1 83 38 45 ar 84 21 52 1 85 36 34 1 86 36 78 1 87 34 75 1 88 34 74 1 89 62 6 1 90 40 45 ar 91 40 15 1 92 45 86 1 93 15 90 1