@MOLECULE (2beta,3beta,5beta,22r)-2,3,14,22-tetrahydroxy-6-oxocholest-7-en-25-yl d-glucopyranoside 98 102 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.4013 -0.7245 -1.5616 O.3 1 UNL1 -0.5899 2 O -5.3866 1.1148 -2.0104 O.3 1 UNL1 -0.5573 3 O -6.0025 1.2456 0.6126 O.3 1 UNL1 -0.5803 4 O -4.6322 -3.1775 -0.4886 O.2 1 UNL1 -0.4713 5 O 3.9107 -1.3334 2.0615 O.3 1 UNL1 -0.5601 6 O 2.5230 1.4331 -1.6082 O.3 1 UNL1 -0.4783 7 O 1.9445 1.9298 0.5216 O.3 1 UNL1 -0.5061 8 O 0.7615 3.5199 -2.5234 O.3 1 UNL1 -0.5571 9 O -1.5799 3.4495 -0.7328 O.3 1 UNL1 -0.5665 10 O -0.6442 3.9631 1.9410 O.3 1 UNL1 -0.5533 11 O 2.8179 2.1689 3.2362 O.3 1 UNL1 -0.5329 12 C 0.8973 -2.3131 0.3273 C.3 1 UNL1 0.0253 13 C 0.0425 -1.9513 -0.9533 C.3 1 UNL1 0.2608 14 C 2.2768 -2.5114 -0.3612 C.3 1 UNL1 -0.1591 15 C -1.5131 -0.5670 0.3944 C.3 1 UNL1 -0.1674 16 C -2.9963 -0.1562 0.6209 C.3 1 UNL1 0.1034 17 C -1.3857 -1.7583 -0.5178 C.2 1 UNL1 0.0939 18 C 0.7698 -1.1663 1.3333 C.3 1 UNL1 -0.3216 19 C 0.4507 -3.0213 -1.9779 C.3 1 UNL1 -0.3037 20 C -0.7086 -0.8824 1.6733 C.3 1 UNL1 -0.2563 21 C 1.9047 -3.3871 -1.5988 C.3 1 UNL1 -0.2740 22 C -3.8645 -1.4025 0.9029 C.3 1 UNL1 -0.2328 23 C 3.5223 -3.0549 0.3579 C.3 1 UNL1 -0.1511 24 C 0.3457 -3.5956 0.9619 C.3 1 UNL1 -0.4572 25 C -3.4766 0.5749 -0.6578 C.3 1 UNL1 -0.3545 26 C -2.3888 -2.5918 -0.8093 C.2 1 UNL1 -0.3658 27 C -5.3441 -1.0397 1.0914 C.3 1 UNL1 -0.3210 28 C -3.1007 0.8060 1.8133 C.3 1 UNL1 -0.4733 29 C -3.7136 -2.4494 -0.1919 C.2 1 UNL1 0.4766 30 C -4.8715 0.1477 -1.1237 C.3 1 UNL1 0.1434 31 C -5.8637 -0.0508 0.0408 C.3 1 UNL1 0.1036 32 C 4.4695 -1.9621 0.9367 C.3 1 UNL1 0.1427 33 C 3.2530 -4.0582 1.4776 C.3 1 UNL1 -0.4377 34 C 4.9483 -0.9240 -0.1045 C.3 1 UNL1 -0.3364 35 C 4.0447 0.3079 -0.1422 C.3 1 UNL1 -0.3329 36 C 3.8918 1.0004 -1.5082 C.3 1 UNL1 0.3438 37 C 4.8565 2.1734 -1.6630 C.3 1 UNL1 -0.5087 38 C 3.9563 0.0759 -2.7293 C.3 1 UNL1 -0.4801 39 C 2.0476 2.4574 -0.7996 C.3 1 UNL1 0.2907 40 C 0.6283 2.7182 -1.3689 C.3 1 UNL1 0.0293 41 C -0.2104 3.5672 -0.4026 C.3 1 UNL1 0.0727 42 C 1.3568 2.8378 1.4389 C.3 1 UNL1 0.0589 43 C -0.1196 3.0201 1.0336 C.3 1 UNL1 0.0704 44 C 1.4764 2.1609 2.8102 C.3 1 UNL1 -0.0176 45 H 1.0889 -0.2180 -1.0861 H 1 UNL1 0.3396 46 H -5.6101 1.9348 -1.5178 H 1 UNL1 0.3296 47 H -6.7671 1.2780 1.2137 H 1 UNL1 0.3153 48 H 3.0925 -0.8511 1.8309 H 1 UNL1 0.3131 49 H 1.2140 3.0116 -3.2329 H 1 UNL1 0.3362 50 H -1.7169 3.6725 -1.6813 H 1 UNL1 0.3428 51 H -1.5443 4.2339 1.6445 H 1 UNL1 0.3404 52 H 3.3568 1.5651 2.6814 H 1 UNL1 0.3186 53 H 2.5705 -1.5082 -0.7712 H 1 UNL1 0.1499 54 H -1.0170 0.3142 -0.1046 H 1 UNL1 0.1768 55 H 1.2311 -0.2391 0.9340 H 1 UNL1 0.1493 56 H 1.3183 -1.4199 2.2628 H 1 UNL1 0.1509 57 H 0.3864 -2.6126 -3.0023 H 1 UNL1 0.1655 58 H -0.2104 -3.8989 -1.9441 H 1 UNL1 0.1477 59 H -1.1538 -1.7431 2.2039 H 1 UNL1 0.1441 60 H -0.7623 -0.0341 2.3806 H 1 UNL1 0.1451 61 H 1.9929 -4.4583 -1.3609 H 1 UNL1 0.1387 62 H 2.5951 -3.1931 -2.4327 H 1 UNL1 0.1329 63 H -3.4963 -1.8829 1.8467 H 1 UNL1 0.1602 64 H 4.1264 -3.5865 -0.4283 H 1 UNL1 0.1394 65 H 0.6178 -4.4891 0.3901 H 1 UNL1 0.1519 66 H -0.7496 -3.5869 1.0267 H 1 UNL1 0.1541 67 H 0.7187 -3.7303 1.9831 H 1 UNL1 0.1518 68 H -2.7693 0.4164 -1.4969 H 1 UNL1 0.1616 69 H -3.4662 1.6724 -0.4907 H 1 UNL1 0.1719 70 H -2.2877 -3.4307 -1.4952 H 1 UNL1 0.1808 71 H -5.4943 -0.6104 2.1013 H 1 UNL1 0.1508 72 H -5.9519 -1.9696 1.0655 H 1 UNL1 0.1670 73 H -2.9293 0.3075 2.7702 H 1 UNL1 0.1388 74 H -4.1030 1.2599 1.8573 H 1 UNL1 0.1745 75 H -2.3937 1.6390 1.7258 H 1 UNL1 0.1490 76 H -4.8348 -0.7697 -1.7596 H 1 UNL1 0.1525 77 H -6.8591 -0.3552 -0.3528 H 1 UNL1 0.1256 78 H 5.3586 -2.4642 1.3954 H 1 UNL1 0.1424 79 H 2.7547 -3.5763 2.3297 H 1 UNL1 0.1599 80 H 4.1867 -4.4854 1.8636 H 1 UNL1 0.1404 81 H 2.6346 -4.8931 1.1344 H 1 UNL1 0.1428 82 H 5.0234 -1.4128 -1.0917 H 1 UNL1 0.1514 83 H 5.9808 -0.6112 0.1461 H 1 UNL1 0.1507 84 H 4.3922 1.0427 0.6122 H 1 UNL1 0.1592 85 H 3.0203 0.0287 0.1976 H 1 UNL1 0.1627 86 H 4.8130 2.8673 -0.8160 H 1 UNL1 0.1567 87 H 4.6473 2.7471 -2.5734 H 1 UNL1 0.1599 88 H 5.8917 1.8163 -1.7288 H 1 UNL1 0.1614 89 H 3.2715 -0.7771 -2.6252 H 1 UNL1 0.1677 90 H 4.9683 -0.3010 -2.8995 H 1 UNL1 0.1553 91 H 3.6425 0.6116 -3.6357 H 1 UNL1 0.1635 92 H 2.7083 3.3445 -0.7937 H 1 UNL1 0.1275 93 H 0.1143 1.7635 -1.6368 H 1 UNL1 0.1728 94 H 0.0693 4.6442 -0.4577 H 1 UNL1 0.1519 95 H 1.9131 3.8010 1.4302 H 1 UNL1 0.1500 96 H -0.7000 2.0713 1.1314 H 1 UNL1 0.1544 97 H 0.9512 2.7605 3.5839 H 1 UNL1 0.1675 98 H 1.0867 1.1290 2.8071 H 1 UNL1 0.1246 @BOND 1 91 38 1 2 49 8 1 3 57 19 1 4 90 38 1 5 38 89 1 6 38 36 1 7 87 37 1 8 8 40 1 9 62 21 1 10 2 46 1 11 2 30 1 12 19 58 1 13 19 21 1 14 19 13 1 15 76 30 1 16 88 37 1 17 50 9 1 18 37 36 1 19 37 86 1 20 93 40 1 21 6 36 1 22 6 39 1 23 21 61 1 24 21 14 1 25 1 45 1 26 1 13 1 27 36 35 1 28 68 25 1 29 70 26 1 30 40 39 1 31 40 41 1 32 30 25 1 33 30 31 1 34 82 34 1 35 13 17 1 36 13 12 1 37 26 17 2 38 26 29 1 39 39 92 1 40 39 7 1 41 53 14 1 42 9 41 1 43 25 69 1 44 25 16 1 45 17 15 1 46 4 29 2 47 94 41 1 48 64 23 1 49 41 43 1 50 14 12 1 51 14 23 1 52 77 31 1 53 29 22 1 54 35 34 1 55 35 85 1 56 35 84 1 57 54 15 1 58 34 83 1 59 34 32 1 60 31 3 1 61 31 27 1 62 12 24 1 63 12 18 1 64 23 32 1 65 23 33 1 66 65 24 1 67 15 16 1 68 15 20 1 69 7 42 1 70 3 47 1 71 16 22 1 72 16 28 1 73 22 27 1 74 22 63 1 75 55 18 1 76 32 78 1 77 32 5 1 78 24 66 1 79 24 67 1 80 43 96 1 81 43 42 1 82 43 10 1 83 72 27 1 84 27 71 1 85 81 33 1 86 18 20 1 87 18 56 1 88 95 42 1 89 42 44 1 90 33 80 1 91 33 79 1 92 51 10 1 93 20 59 1 94 20 60 1 95 75 28 1 96 28 74 1 97 28 73 1 98 48 5 1 99 52 11 1 100 98 44 1 101 44 11 1 102 44 97 1