@MOLECULE (3beta,5xi,18alpha)-23-hydroxy-3-(beta-d-xylopyranosyloxy)olean-12-ene-28,29-dioic acid 45 47 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 5.0439 0.0325 1.4116 O.2 1 UNL1 -0.2469 2 O 2.4813 -2.4815 0.4923 O.2 1 UNL1 -0.4631 3 O -2.3059 -3.2437 2.5695 O.2 2 UNL2 -0.2941 4 O -1.3260 -2.9395 0.4706 O.2 2 UNL2 -0.3783 5 O 6.0808 -0.5510 -0.5586 O.3 1 UNL1 -0.1836 6 O -9.3057 4.4339 -0.6259 O.2 3 UNL3 -0.3160 7 O -7.8249 2.6617 -0.2734 O.2 3 UNL3 -0.3511 8 O 6.4643 2.3529 1.4155 O.2 1 UNL1 -0.2748 9 O 7.7401 2.8983 -1.2436 O.2 1 UNL1 -0.2477 10 O 9.3603 0.4233 -1.1840 O.2 1 UNL1 -0.2443 11 C -0.6207 -0.9240 -2.8996 C.2 1 UNL1 -0.4493 12 C 0.4676 0.4863 2.1089 C.3 1 UNL1 -0.0101 13 C -0.8701 0.6223 2.4532 C.1 1 UNL1 -0.0105 14 C -1.5736 -1.8435 -2.2459 C.2 1 UNL1 -0.4498 15 C 1.7880 0.5802 -0.1229 C.3 1 UNL1 0.1813 16 C 0.3821 -0.3994 -2.0833 C.1 1 UNL1 0.0373 17 C 3.2055 0.6541 0.1360 C.2 1 UNL1 -0.4108 18 C 1.1672 0.0425 -1.2647 C.1 1 UNL1 -0.1349 19 C -4.3569 0.2107 1.2360 C.1 1 UNL1 -0.0447 20 C 1.6278 -0.1170 2.6645 C.2 1 UNL1 0.1812 21 C -2.0849 0.5966 2.3360 C.1 1 UNL1 -0.0073 22 C -5.4376 -0.0841 0.4002 C.ar 1 UNL1 0.0776 23 C -2.8065 -1.3881 -1.7734 C.1 1 UNL1 0.0865 24 C -5.1672 -0.7050 -0.8823 C.ar 1 UNL1 0.1496 25 C 3.7175 0.0916 1.3726 C.2 1 UNL1 0.4893 26 C -0.8373 -0.5702 -4.1678 C.2 1 UNL1 0.5169 27 C -3.8918 -1.0495 -1.3363 C.1 1 UNL1 -0.1785 28 C 0.9109 0.7888 0.8711 C.3 1 UNL1 -0.0042 29 C 2.8278 -0.2444 2.3734 C.2 1 UNL1 -0.2894 30 C -3.3519 0.4394 1.8870 C.1 1 UNL1 -0.0053 31 C -1.1426 -3.0956 -2.0491 C.2 1 UNL1 0.5266 32 C -6.7568 0.1987 0.7394 C.ar 1 UNL1 -0.2602 33 C -6.3450 -0.9198 -1.5677 C.ar 1 UNL1 -0.1163 34 C 2.0425 -3.5341 0.4801 C.2 1 UNL1 0.4631 35 C 4.2703 1.0197 -0.6849 C.3 1 UNL1 0.1593 36 C -7.9206 -0.0723 -0.0704 C.ar 1 UNL1 -0.2206 37 C -7.5319 -0.6512 -1.2243 C.ar 1 UNL1 0.0646 38 C -1.8213 -3.0889 1.5212 C.1 2 UNL2 0.6727 39 C -8.0733 0.5779 1.2091 C.3 1 UNL1 0.3662 40 C -8.5677 3.5487 -0.4457 C.1 3 UNL3 0.6680 41 C 5.5059 0.5871 0.1163 C.3 1 UNL1 0.0103 42 C 6.4852 1.6999 0.4158 C.2 1 UNL1 0.2948 43 C 7.5220 1.8675 -0.6859 C.2 1 UNL1 0.2247 44 C 7.2003 -0.6338 -1.0887 C.3 1 UNL1 0.2852 45 C 8.1803 0.5310 -1.0235 C.2 1 UNL1 0.1369 @BOND 1 26 11 2 2 11 14 1 3 11 16 1 4 14 31 2 5 14 23 1 6 16 18 3 7 23 27 3 8 33 37 ar 9 33 24 ar 10 27 24 1 11 18 15 1 12 9 43 2 13 37 36 ar 14 10 45 2 15 44 45 1 16 44 5 1 17 45 43 1 18 24 22 ar 19 43 42 1 20 35 41 1 21 35 17 1 22 6 40 2 23 5 41 1 24 40 7 2 25 15 17 1 26 15 28 1 27 36 32 ar 28 36 39 1 29 41 42 1 30 41 1 1 31 17 25 2 32 22 32 ar 33 22 19 1 34 42 8 2 35 4 38 2 36 34 2 2 37 32 39 1 38 28 12 1 39 19 30 3 40 25 1 1 41 25 29 1 42 38 3 2 43 30 21 1 44 12 13 1 45 12 20 1 46 21 13 3 47 29 20 2