@MOLECULE 4-(4-azidobenzyl)-3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenyl alpha-d-glucopyranoside 70 73 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.1170 -2.5557 -1.3138 O.3 1 UNL1 -0.4337 2 O -1.9392 -1.1332 0.0834 O.3 1 UNL1 -0.4051 3 O -5.6354 -2.0101 1.8492 O.3 1 UNL1 -0.5618 4 O -4.2118 -4.4729 1.5326 O.3 1 UNL1 -0.5692 5 O -4.0702 0.2663 0.7937 O.3 1 UNL1 -0.5430 6 O -4.1166 -5.8322 -0.7996 O.3 1 UNL1 -0.5519 7 O 1.9933 1.2647 0.4894 O.3 1 UNL1 -0.4583 8 O 1.5543 -1.7282 -3.1686 O.3 1 UNL1 -0.4636 9 O -1.0169 0.0979 2.3380 O.2 1 UNL1 -0.4580 10 O -1.7796 8.2146 -0.2902 O.3 1 UNL1 -0.4744 11 N 7.6630 -0.8331 1.3381 N.2 1 UNL1 -0.4229 12 N 8.1017 -1.9495 1.6857 N.2 1 UNL1 0.4317 13 N 8.6851 -2.8306 2.0987 N.2 1 UNL1 -0.1757 14 C -4.3738 -2.0894 1.2175 C.3 1 UNL1 0.0405 15 C -4.3724 -3.4726 0.5423 C.3 1 UNL1 0.0852 16 C -4.2445 -0.9750 0.1686 C.3 1 UNL1 0.0381 17 C -3.1345 -3.6203 -0.3637 C.3 1 UNL1 0.0377 18 C -3.0584 -1.2742 -0.7823 C.3 1 UNL1 0.2707 19 C -3.1874 -4.8794 -1.2507 C.3 1 UNL1 -0.0147 20 C -0.7260 -0.8843 -0.4701 C.ar 1 UNL1 0.3978 21 C 0.0307 0.0609 0.2342 C.ar 1 UNL1 -0.3934 22 C -0.2579 -1.5117 -1.6194 C.ar 1 UNL1 -0.4819 23 C 1.3151 0.3566 -0.2372 C.ar 1 UNL1 0.4035 24 C 1.8325 -0.2244 -1.4062 C.ar 1 UNL1 -0.2952 25 C 1.0249 -1.1669 -2.0577 C.ar 1 UNL1 0.3864 26 C -0.5904 0.7249 1.4002 C.2 1 UNL1 0.5385 27 C 3.1491 0.1853 -1.9761 C.3 1 UNL1 -0.2528 28 C -0.7325 2.2237 1.3231 C.3 1 UNL1 -0.3710 29 C -1.5161 2.6177 0.0636 C.3 1 UNL1 -0.2623 30 C 4.3062 -0.1092 -1.0690 C.ar 1 UNL1 -0.0381 31 C -1.6169 4.1078 -0.0258 C.ar 1 UNL1 -0.0583 32 C 4.4806 -1.3922 -0.5479 C.ar 1 UNL1 -0.1031 33 C 5.2366 0.8924 -0.7745 C.ar 1 UNL1 -0.1603 34 C -2.7765 4.7607 0.3929 C.ar 1 UNL1 -0.0945 35 C -0.5361 4.8460 -0.5236 C.ar 1 UNL1 -0.1055 36 C 5.5790 -1.6861 0.2534 C.ar 1 UNL1 -0.2364 37 C 6.3380 0.6193 0.0255 C.ar 1 UNL1 -0.1615 38 C 6.5110 -0.6790 0.5339 C.ar 1 UNL1 0.1714 39 C -2.8714 6.1483 0.3199 C.ar 1 UNL1 -0.3016 40 C -0.6059 6.2295 -0.6061 C.ar 1 UNL1 -0.2434 41 C -1.7805 6.8597 -0.1797 C.ar 1 UNL1 0.2807 42 H -3.5840 -2.0152 2.0030 H 1 UNL1 0.1651 43 H -5.3252 -3.6635 -0.0028 H 1 UNL1 0.1611 44 H -5.1887 -0.8408 -0.4108 H 1 UNL1 0.1745 45 H -2.1998 -3.5773 0.2410 H 1 UNL1 0.1614 46 H -2.9887 -0.6136 -1.6703 H 1 UNL1 0.1552 47 H -3.5356 -4.6355 -2.2754 H 1 UNL1 0.1542 48 H -2.1992 -5.3707 -1.3064 H 1 UNL1 0.1257 49 H -5.8004 -1.0905 2.1560 H 1 UNL1 0.3389 50 H -4.9037 -4.3638 2.2259 H 1 UNL1 0.3489 51 H -3.2437 0.2772 1.3442 H 1 UNL1 0.3465 52 H -4.1554 -5.8451 0.1851 H 1 UNL1 0.3439 53 H -0.8630 -2.2450 -2.1407 H 1 UNL1 0.1970 54 H 3.1137 1.2629 -2.2555 H 1 UNL1 0.1553 55 H 3.3303 -0.3337 -2.9521 H 1 UNL1 0.1852 56 H -1.2393 2.6121 2.2303 H 1 UNL1 0.1736 57 H 0.2742 2.6949 1.3209 H 1 UNL1 0.1854 58 H -2.5245 2.1509 0.0789 H 1 UNL1 0.1571 59 H -1.0199 2.2100 -0.8423 H 1 UNL1 0.1521 60 H 2.9523 1.3352 0.2258 H 1 UNL1 0.3512 61 H 0.9392 -2.3858 -3.5841 H 1 UNL1 0.3382 62 H 3.7482 -2.1702 -0.7744 H 1 UNL1 0.1691 63 H 5.1141 1.8940 -1.1871 H 1 UNL1 0.1571 64 H -3.6162 4.1830 0.7812 H 1 UNL1 0.1567 65 H 0.3672 4.3295 -0.8464 H 1 UNL1 0.1537 66 H 5.7009 -2.6896 0.6527 H 1 UNL1 0.1635 67 H 7.0697 1.3945 0.2580 H 1 UNL1 0.1792 68 H -3.7715 6.6579 0.6439 H 1 UNL1 0.1603 69 H 0.2189 6.8243 -0.9882 H 1 UNL1 0.1730 70 H -2.6212 8.6161 0.0327 H 1 UNL1 0.3268 @BOND 1 61 8 1 2 8 25 1 3 55 27 1 4 47 19 1 5 54 27 1 6 53 22 1 7 25 22 ar 8 25 24 ar 9 27 24 1 10 27 30 1 11 46 18 1 12 22 20 ar 13 24 23 ar 14 1 18 1 15 1 17 1 16 48 19 1 17 19 6 1 18 19 17 1 19 63 33 1 20 30 33 ar 21 30 32 ar 22 69 40 1 23 65 35 1 24 59 29 1 25 6 52 1 26 18 2 1 27 18 16 1 28 33 37 ar 29 62 32 1 30 40 35 ar 31 40 41 ar 32 32 36 ar 33 35 31 ar 34 20 2 1 35 20 21 ar 36 44 16 1 37 17 45 1 38 17 15 1 39 10 41 1 40 10 70 1 41 23 21 ar 42 23 7 1 43 41 39 ar 44 31 29 1 45 31 34 ar 46 43 15 1 47 37 67 1 48 37 38 ar 49 29 58 1 50 29 28 1 51 16 5 1 52 16 14 1 53 60 7 1 54 21 26 1 55 36 38 ar 56 36 66 1 57 39 34 ar 58 39 68 1 59 34 64 1 60 38 11 1 61 15 14 1 62 15 4 1 63 5 51 1 64 14 3 1 65 14 42 1 66 57 28 1 67 28 26 1 68 28 56 1 69 11 12 2 70 26 9 2 71 4 50 1 72 12 13 2 73 3 49 1