@MOLECULE (5xi,16alpha,18alpha,21beta,22alpha)-16,21,22,28-tetrahydroxyolean-12-en-3-one 35 38 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -5.4197 -2.3384 0.9663 O.2 1 UNL1 -0.3410 2 O -5.9058 0.3448 0.0893 O.2 1 UNL1 -0.2693 3 O -4.7405 2.4030 1.8135 O.2 1 UNL1 -0.3580 4 O -3.0333 0.6509 -2.2936 O.2 1 UNL1 -0.4832 5 O 6.7837 0.7846 3.3408 O.3 2 UNL2 -0.2145 6 C 2.1048 1.4408 -1.2501 C.2 1 UNL1 -0.5210 7 C -1.8767 -2.6842 0.2810 C.2 1 UNL1 -0.1264 8 C 2.0928 -0.0283 -1.0384 C.2 1 UNL1 0.4385 9 C 3.2824 -0.8622 -1.2290 C.2 1 UNL1 -0.5756 10 C 4.6857 -0.3009 -1.4840 C.3 1 UNL1 -0.0352 11 C -2.4906 -0.3773 0.1458 C.2 1 UNL1 -0.0241 12 C -1.4320 -1.3789 0.0347 C.2 1 UNL1 -0.1861 13 C -3.7852 -0.6923 0.4260 C.2 1 UNL1 -0.2701 14 C 3.4150 1.7774 -1.6201 C.2 1 UNL1 -0.0570 15 C -3.1797 -3.0159 0.5708 C.3 1 UNL1 -0.3697 16 C 4.4176 1.0731 -1.7135 C.2 1 UNL1 -0.0808 17 C 0.9269 -0.5836 -0.6786 C.1 1 UNL1 -0.4307 18 C -4.2793 -2.0876 0.6831 C.2 1 UNL1 0.5010 19 C 5.8136 -0.7313 -0.5922 C.2 1 UNL1 -0.8768 20 C 3.5641 -0.1537 1.7304 C.3 2 UNL2 0.4722 21 C 1.0895 2.3025 -1.0806 C.3 1 UNL1 0.6289 22 C -0.1930 -1.0104 -0.3211 C.1 1 UNL1 0.3246 23 C -2.0480 0.9967 -0.1028 C.3 1 UNL1 0.1822 24 C -4.7724 0.3967 0.4709 C.2 1 UNL1 0.3545 25 C -2.2468 -4.0797 0.5148 C.3 1 UNL1 0.2902 26 C -2.8708 2.0675 0.4135 C.3 1 UNL1 -0.7608 27 C 3.1565 -2.1935 -1.1966 C.2 1 UNL1 0.5668 28 C -4.1938 1.7131 1.0029 C.2 1 UNL1 0.4232 29 C 4.7304 0.1295 2.1759 C.1 2 UNL2 -0.9018 30 C -2.7919 0.5633 -3.4066 C.2 1 UNL1 0.4922 31 C 5.8219 0.4718 2.7867 C.1 2 UNL2 0.6839 32 C 6.3304 -0.6816 0.6040 C.2 1 UNL1 0.5406 33 C 5.8822 -1.0923 -1.9781 C.3 1 UNL1 0.4673 34 C -1.9268 3.1591 0.9127 C.3 1 UNL1 0.2809 35 C -2.8217 3.4049 -0.2783 C.3 1 UNL1 0.2351 @BOND 1 30 4 2 2 33 10 1 3 33 19 1 4 16 14 2 5 16 10 1 6 14 6 1 7 10 9 1 8 10 19 1 9 6 21 1 10 6 8 2 11 9 27 2 12 9 8 1 13 8 17 1 14 17 22 3 15 19 32 2 16 22 12 1 17 35 26 1 18 35 34 1 19 23 11 1 20 23 26 1 21 12 11 1 22 12 7 2 23 2 24 2 24 11 13 2 25 7 25 1 26 7 15 1 27 26 34 1 28 26 28 1 29 13 24 1 30 13 18 1 31 24 28 1 32 25 15 1 33 15 18 1 34 18 1 2 35 28 3 2 36 20 29 1 37 29 31 3 38 31 5 1