@MOLECULE (1r)-1-allyl-1,5-anhydro-2,3,4,6-tetra-o-benzoyl-d-glucitol 78 82 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.1838 0.0025 -0.5546 O.3 1 UNL1 -0.3867 2 O -1.7758 -0.0022 -0.8219 O.3 1 UNL1 -0.4306 3 O -0.4469 2.2749 0.3883 O.3 1 UNL1 -0.4425 4 O -0.4487 -2.2604 0.4393 O.3 1 UNL1 -0.4442 5 O 3.8215 -2.0775 -0.2607 O.3 1 UNL1 -0.4303 6 O -3.0782 -0.0516 1.0148 O.2 1 UNL1 -0.5194 7 O -0.5543 3.7371 -1.3182 O.2 1 UNL1 -0.4880 8 O -0.1750 -3.8830 -1.0880 O.2 1 UNL1 -0.4939 9 O 4.3617 -1.1784 -2.2576 O.2 1 UNL1 -0.4804 10 C -0.5944 -0.0018 -0.0214 C.3 1 UNL1 0.0638 11 C 0.1630 1.2756 -0.4221 C.3 1 UNL1 0.0455 12 C 0.1590 -1.2863 -0.4041 C.3 1 UNL1 0.0509 13 C 1.6432 1.1892 0.0061 C.3 1 UNL1 0.0810 14 C 1.6441 -1.1889 -0.0129 C.3 1 UNL1 0.0260 15 C 2.4878 2.3016 -0.6202 C.3 1 UNL1 -0.3110 16 C 2.4801 -2.2949 -0.6791 C.3 1 UNL1 -0.0304 17 C 3.7991 2.4291 0.0823 C.2 1 UNL1 -0.1017 18 C -2.9777 -0.0224 -0.1873 C.2 1 UNL1 0.6239 19 C -0.8993 3.4110 -0.2127 C.2 1 UNL1 0.6148 20 C -0.6911 -3.4996 -0.0703 C.2 1 UNL1 0.6165 21 C 4.3783 3.6004 0.3419 C.2 1 UNL1 -0.3471 22 C -4.0780 0.0004 -1.1635 C.ar 1 UNL1 -0.1545 23 C -1.8157 4.1147 0.6993 C.ar 1 UNL1 -0.1477 24 C -1.6175 -4.2222 0.8147 C.ar 1 UNL1 -0.1519 25 C 4.5864 -1.2949 -1.0812 C.2 1 UNL1 0.6186 26 C 5.6971 -0.6793 -0.3316 C.ar 1 UNL1 -0.1477 27 C -3.8388 0.0425 -2.5378 C.ar 1 UNL1 -0.0628 28 C -5.3846 -0.0169 -0.6672 C.ar 1 UNL1 -0.0737 29 C -1.9463 5.4995 0.5771 C.ar 1 UNL1 -0.0796 30 C -2.5625 3.4049 1.6412 C.ar 1 UNL1 -0.0717 31 C -1.6222 -5.6183 0.7766 C.ar 1 UNL1 -0.0789 32 C -2.4911 -3.5258 1.6522 C.ar 1 UNL1 -0.0703 33 C -4.9169 0.0653 -3.4198 C.ar 1 UNL1 -0.1790 34 C -6.4566 0.0060 -1.5543 C.ar 1 UNL1 -0.1830 35 C -2.8300 6.1790 1.4112 C.ar 1 UNL1 -0.1788 36 C -3.4491 4.0915 2.4677 C.ar 1 UNL1 -0.1777 37 C -2.5056 -6.3217 1.5906 C.ar 1 UNL1 -0.1817 38 C -3.3755 -4.2370 2.4599 C.ar 1 UNL1 -0.1803 39 C 6.6704 0.0127 -1.0565 C.ar 1 UNL1 -0.0803 40 C 5.7531 -0.7341 1.0619 C.ar 1 UNL1 -0.0809 41 C -6.2218 0.0467 -2.9289 C.ar 1 UNL1 -0.0938 42 C -3.5799 5.4750 2.3540 C.ar 1 UNL1 -0.0999 43 C -3.3803 -5.6311 2.4304 C.ar 1 UNL1 -0.0969 44 C 7.7022 0.6580 -0.3800 C.ar 1 UNL1 -0.1737 45 C 6.7861 -0.0840 1.7329 C.ar 1 UNL1 -0.1815 46 C 7.7572 0.6113 1.0126 C.ar 1 UNL1 -0.1027 47 H -0.8490 0.0059 1.0694 H 1 UNL1 0.1872 48 H 0.0518 1.5005 -1.5071 H 1 UNL1 0.1795 49 H 0.0188 -1.5413 -1.4794 H 1 UNL1 0.1764 50 H 1.7353 1.1736 1.1142 H 1 UNL1 0.1416 51 H 1.7745 -1.1999 1.0921 H 1 UNL1 0.1482 52 H 1.9185 3.2553 -0.6202 H 1 UNL1 0.1731 53 H 2.6725 2.0699 -1.6970 H 1 UNL1 0.1815 54 H 2.2332 -3.2993 -0.2896 H 1 UNL1 0.1590 55 H 2.3905 -2.2907 -1.7824 H 1 UNL1 0.1690 56 H 4.2680 1.4800 0.3520 H 1 UNL1 0.1507 57 H 3.9487 4.5553 0.0853 H 1 UNL1 0.1463 58 H 5.3337 3.6922 0.8327 H 1 UNL1 0.1416 59 H -2.8155 0.0593 -2.9210 H 1 UNL1 0.1742 60 H -5.5553 -0.0483 0.4116 H 1 UNL1 0.1700 61 H -1.3621 6.0384 -0.1719 H 1 UNL1 0.1683 62 H -2.4582 2.3178 1.7281 H 1 UNL1 0.1821 63 H -0.9397 -6.1482 0.1080 H 1 UNL1 0.1696 64 H -2.4860 -2.4300 1.6738 H 1 UNL1 0.1846 65 H -4.7389 0.0989 -4.4935 H 1 UNL1 0.1587 66 H -7.4766 -0.0074 -1.1759 H 1 UNL1 0.1549 67 H -2.9373 7.2585 1.3258 H 1 UNL1 0.1555 68 H -4.0394 3.5446 3.2007 H 1 UNL1 0.1573 69 H -2.5151 -7.4098 1.5707 H 1 UNL1 0.1566 70 H -4.0622 -3.7011 3.1130 H 1 UNL1 0.1585 71 H 6.6098 0.0500 -2.1478 H 1 UNL1 0.1741 72 H 4.9899 -1.2797 1.6209 H 1 UNL1 0.1701 73 H -7.0627 0.0645 -3.6217 H 1 UNL1 0.1495 74 H -4.2724 6.0092 3.0035 H 1 UNL1 0.1481 75 H -4.0718 -6.1846 3.0649 H 1 UNL1 0.1490 76 H 8.4616 1.2017 -0.9386 H 1 UNL1 0.1564 77 H 6.8334 -0.1178 2.8194 H 1 UNL1 0.1546 78 H 8.5619 1.1212 1.5404 H 1 UNL1 0.1477 @BOND 1 65 33 1 2 73 41 1 3 33 41 ar 4 33 27 ar 5 41 34 ar 6 59 27 1 7 27 22 ar 8 9 25 2 9 71 39 1 10 55 16 1 11 53 15 1 12 34 66 1 13 34 28 ar 14 48 11 1 15 49 12 1 16 7 19 2 17 22 28 ar 18 22 18 1 19 8 20 2 20 25 26 1 21 25 5 1 22 39 44 ar 23 39 26 ar 24 76 44 1 25 2 18 1 26 2 10 1 27 16 54 1 28 16 5 1 29 16 14 1 30 28 60 1 31 15 52 1 32 15 13 1 33 15 17 1 34 1 14 1 35 1 13 1 36 11 10 1 37 11 13 1 38 11 3 1 39 12 10 1 40 12 14 1 41 12 4 1 42 44 46 ar 43 26 40 ar 44 19 3 1 45 19 23 1 46 18 6 2 47 61 29 1 48 20 4 1 49 20 24 1 50 10 47 1 51 14 51 1 52 13 50 1 53 17 21 2 54 17 56 1 55 57 21 1 56 63 31 1 57 21 58 1 58 29 23 ar 59 29 35 ar 60 23 30 ar 61 31 24 ar 62 31 37 ar 63 24 32 ar 64 46 78 1 65 46 45 ar 66 40 72 1 67 40 45 ar 68 67 35 1 69 35 42 ar 70 69 37 1 71 37 43 ar 72 30 62 1 73 30 36 ar 74 32 64 1 75 32 38 ar 76 45 77 1 77 42 36 ar 78 42 74 1 79 43 38 ar 80 43 75 1 81 38 70 1 82 36 68 1