@MOLECULE (5xi,9xi,18xi,22beta)-24-hydroxy-22-{[(2z)-2-methyl-2-butenoyl]oxy}-3-oxoolean-12-en-28-oic acid 42 45 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -5.3185 0.0966 0.2857 O.3 1 UNL1 -0.3815 2 O 7.8299 -0.6094 1.8167 O.2 1 UNL1 -0.3540 3 O 6.5986 -1.9247 -1.8201 O.2 1 UNL1 -0.2959 4 O -1.8560 0.6384 -3.2032 O.2 1 UNL1 -0.3348 5 O -3.3678 -1.1335 -3.0236 O.2 1 UNL1 -0.3073 6 O -5.0424 -0.5894 2.4239 O.2 1 UNL1 -0.4649 7 C 0.9580 -1.6324 -0.4780 C.2 1 UNL1 -0.5110 8 C 3.0706 1.6285 -0.0262 C.1 1 UNL1 -0.1198 9 C 0.0304 -1.0294 0.5540 C.3 1 UNL1 -0.0699 10 C 4.4488 1.3269 -0.2758 C.3 1 UNL1 -0.1063 11 C 4.6443 -0.2468 -0.1184 C.3 1 UNL1 0.0064 12 C 2.3084 -1.3100 -0.4242 C.1 1 UNL1 0.0362 13 C -0.3154 0.4498 0.3487 C.2 1 UNL1 -0.0174 14 C -1.7292 0.9083 0.3245 C.ar 1 UNL1 -0.1112 15 C 3.4695 -0.9310 -0.3083 C.1 1 UNL1 -0.1601 16 C -2.8735 0.1332 0.4077 C.ar 1 UNL1 0.1245 17 C -1.2894 -1.6514 0.5657 C.2 1 UNL1 -0.0789 18 C 1.8636 1.6595 0.1166 C.1 1 UNL1 0.0239 19 C 5.8813 -0.9014 0.3528 C.3 1 UNL1 -0.4219 20 C 5.4602 1.7759 0.6426 C.2 1 UNL1 0.0442 21 C -2.4567 -1.2087 0.5374 C.2 1 UNL1 -0.0689 22 C 0.4308 -2.4279 -1.4154 C.2 1 UNL1 0.5545 23 C 0.4779 1.5867 0.2149 C.2 1 UNL1 -0.0453 24 C 0.7418 -1.2197 1.8656 C.3 1 UNL1 0.2783 25 C 4.7189 1.7706 -1.6849 C.3 1 UNL1 0.2766 26 C -1.7433 2.3766 0.1816 C.ar 1 UNL1 -0.0475 27 C -4.1503 0.8020 0.3424 C.ar 1 UNL1 0.0604 28 C -3.0257 3.0443 0.1446 C.ar 1 UNL1 -0.5040 29 C 6.4182 1.2482 1.2050 C.2 1 UNL1 -0.2344 30 C 6.9176 -0.0676 1.2783 C.2 1 UNL1 0.5465 31 C -4.0908 2.1323 0.2386 C.ar 1 UNL1 0.1348 32 C 6.6960 -1.2541 -0.8847 C.2 1 UNL1 0.3492 33 C 5.5508 -2.1061 1.1234 C.3 1 UNL1 0.2642 34 C -2.6162 -0.2446 -3.1133 C.1 1 UNL1 0.6419 35 C -0.4276 2.6872 0.1251 C.2 1 UNL1 0.0351 36 C -3.1434 4.3767 0.0552 C.2 1 UNL1 0.5690 37 C -5.6520 -0.6668 1.3939 C.2 1 UNL1 0.6503 38 C -6.7919 -1.4998 1.0668 C.2 1 UNL1 -0.5219 39 C -7.3804 -2.3058 1.9516 C.2 1 UNL1 0.5215 40 C -7.3373 -1.5110 -0.2834 C.2 1 UNL1 -0.6290 41 C -6.8348 -0.8215 -1.2960 C.2 1 UNL1 0.4686 42 H -8.2151 -2.1361 -0.4637 H 1 UNL1 0.1996 @BOND 1 4 34 2 2 34 5 2 3 3 32 2 4 25 10 1 5 22 7 2 6 41 40 2 7 32 19 1 8 7 12 1 9 7 9 1 10 42 40 1 11 12 15 3 12 15 11 1 13 40 38 1 14 10 11 1 15 10 8 1 16 10 20 1 17 11 19 1 18 8 18 3 19 36 28 2 20 18 23 1 21 35 26 2 22 35 23 1 23 28 26 ar 24 28 31 ar 25 26 14 ar 26 23 13 2 27 31 27 ar 28 1 27 1 29 1 37 1 30 14 13 1 31 14 16 ar 32 27 16 ar 33 13 9 1 34 19 33 1 35 19 30 1 36 16 21 1 37 21 17 2 38 9 17 1 39 9 24 1 40 20 29 2 41 38 37 1 42 38 39 2 43 29 30 1 44 30 2 2 45 37 6 2