@MOLECULE 1-o-[(2alpha,3beta,5xi,9xi,18xi,19alpha)-2,3,19,24-tetrahydroxy-28-oxoolean-12-en-28-yl]-beta-d-glucopyranose 47 51 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.0841 3.1195 2.3962 O.2 1 UNL1 -0.2780 2 O 11.3550 -3.2494 0.1837 O.2 1 UNL1 -0.4612 3 O 9.5547 -1.2685 0.4941 O.2 2 UNL2 -0.4690 4 O 1.3985 3.5006 -2.4861 O.3 1 UNL1 -0.4105 5 O -0.6915 3.3430 -3.1547 O.2 1 UNL1 -0.4374 6 O 1.6333 2.8929 -4.7633 O.3 1 UNL1 -0.3076 7 C -2.0032 3.1871 -2.7250 C.2 1 UNL1 -0.2416 8 C -2.8920 4.1717 -2.9394 C.2 1 UNL1 0.5004 9 C 8.5282 -1.5796 0.8831 C.2 2 UNL2 0.4700 10 C 0.1629 3.8450 -2.2266 C.3 1 UNL1 0.5116 11 C 2.8635 2.9375 -4.3801 C.3 1 UNL1 0.4824 12 C 1.7843 2.4939 -3.3486 C.3 1 UNL1 -0.1331 13 C -5.1548 0.1878 1.2645 C.2 1 UNL1 -0.3070 14 C -1.3680 -3.0803 2.7611 C.2 1 UNL1 -0.5662 15 C -0.8505 -4.4735 2.6694 C.2 1 UNL1 0.3020 16 C -2.2855 -2.5169 3.5069 C.1 1 UNL1 0.5795 17 C -4.3302 1.2855 1.5575 C.1 1 UNL1 -0.0499 18 C -0.4527 -2.6188 1.6781 C.3 1 UNL1 -0.0610 19 C -4.6680 -0.9077 0.5480 C.3 1 UNL1 0.0899 20 C -3.3933 -0.9207 0.0241 C.2 1 UNL1 -0.0493 21 C 0.6612 -1.6138 1.9047 C.3 1 UNL1 -0.3556 22 C -0.8677 -1.7188 0.5089 C.3 1 UNL1 -0.1539 23 C -2.2421 2.7576 1.5647 C.1 1 UNL1 -0.0191 24 C -3.4241 2.0990 1.6526 C.1 1 UNL1 -0.0241 25 C 0.9166 0.3079 0.4182 C.3 1 UNL1 -0.1768 26 C -2.5666 -0.2367 -0.8225 C.2 1 UNL1 -0.0438 27 C -5.6149 -13.3244 -11.9552 C.3 2 UNL2 0.0000 28 C -2.4121 0.8703 -1.5993 C.1 1 UNL1 -0.0420 29 C 1.4549 1.1086 -3.0714 C.3 1 UNL1 0.2381 30 C 0.7890 1.1624 -0.7860 C.2 1 UNL1 0.0808 31 C 0.3882 2.3582 -0.4003 C.2 1 UNL1 -0.1319 32 C 11.9621 -2.3137 -0.0568 C.2 1 UNL1 0.4601 33 C 0.2168 2.8778 0.8196 C.3 1 UNL1 -0.0347 34 C -1.0787 3.0366 1.3090 C.1 1 UNL1 -0.0121 35 C -6.4721 0.1605 1.6033 C.1 1 UNL1 0.6279 36 C -0.0032 -4.0792 1.4005 C.3 1 UNL1 0.3964 37 C 1.4777 -1.0235 2.8815 C.3 1 UNL1 0.2510 38 C 0.3681 -0.9476 0.7011 C.3 1 UNL1 0.1756 39 C -1.9921 -1.2710 -0.0228 C.3 1 UNL1 0.0851 40 C -2.2776 1.9505 -2.1471 C.1 1 UNL1 -0.0181 41 C 1.4414 0.9335 1.5472 C.3 1 UNL1 0.0682 42 C 1.3819 2.4608 1.7014 C.2 1 UNL1 0.4526 43 O -1.0113 -5.4266 3.3620 O.2 1 UNL1 -0.3673 44 O 1.1005 0.5723 -1.9971 O.2 1 UNL1 -0.0980 45 O -3.1292 -2.0549 4.1482 O.2 1 UNL1 -0.2327 46 O 1.7765 0.2512 2.6544 O.3 1 UNL1 -0.1532 47 O -7.5901 0.1472 1.8469 O.2 1 UNL1 -0.1364 @BOND 1 6 11 1 2 6 12 1 3 11 12 1 4 12 29 1 5 12 4 1 6 5 7 1 7 5 10 1 8 29 44 1 9 8 7 2 10 7 40 1 11 4 10 1 12 40 28 3 13 44 30 1 14 28 26 1 15 26 39 1 16 26 20 2 17 30 31 2 18 30 25 1 19 31 33 1 20 32 2 2 21 39 20 1 22 39 22 1 23 20 19 1 24 25 38 1 25 25 41 1 26 3 9 2 27 22 38 1 28 22 18 1 29 19 13 1 30 38 21 1 31 33 34 1 32 33 42 1 33 13 17 1 34 13 35 2 35 34 23 3 36 36 18 1 37 36 15 1 38 41 42 1 39 41 46 1 40 17 24 3 41 23 24 1 42 35 47 2 43 18 21 1 44 18 14 1 45 42 1 2 46 21 37 1 47 46 37 1 48 15 14 1 49 15 43 2 50 14 16 2 51 16 45 2