@MOLECULE 3beta,6beta-dihydroxyolean-12-en-27-oic acid 34 39 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.4976 -1.0673 0.7502 C.ar 1 UNL1 -0.2433 2 C 0.9096 -1.1507 0.4584 C.ar 1 UNL1 0.0342 3 C -2.2274 0.7414 0.6874 C.3 1 UNL1 -0.3378 4 C -0.9247 0.2142 0.8521 C.ar 1 UNL1 0.1599 5 C 1.6687 0.0333 0.0823 C.ar 1 UNL1 0.1360 6 C 3.0665 -0.0212 -0.2194 C.ar 1 UNL1 -0.1210 7 C -3.2156 -0.1079 0.2814 C.ar 1 UNL1 0.0556 8 C 3.8557 -1.2351 -0.1841 C.ar 1 UNL1 0.1853 9 C -1.5184 -2.1095 0.7061 C.2 1 UNL1 0.4777 10 C 1.7814 -2.1950 0.4416 C.ar 1 UNL1 0.0823 11 C -0.3183 1.4737 0.2546 C.ar 1 UNL1 0.0723 12 C 1.0673 1.3710 -0.0415 C.ar 1 UNL1 -0.5276 13 C -2.9121 -1.5259 0.3583 C.ar 1 UNL1 0.1325 14 C -4.3596 0.0057 -0.5240 C.ar 1 UNL1 -0.1903 15 C 3.6816 1.1932 -0.5788 C.2 1 UNL1 -0.1351 16 C 3.0125 -2.2496 0.1761 C.ar 1 UNL1 -0.2333 17 C 4.6317 1.9010 -0.9204 C.2 1 UNL1 -0.1115 18 C 5.2792 -1.4661 -0.4583 C.2 1 UNL1 -0.5371 19 C -2.6141 2.5133 -0.7227 C.2 1 UNL1 0.1011 20 C 5.7834 -2.7070 -0.3452 C.3 1 UNL1 0.5989 21 C 1.8242 2.4211 -0.4265 C.3 1 UNL1 0.5339 22 C -0.4506 1.3756 3.5354 C.2 1 UNL1 0.4519 23 C -1.5734 1.9791 0.0295 C.3 1 UNL1 0.0100 24 C 6.0634 -0.3756 -0.8310 C.1 1 UNL1 0.0708 25 C -4.7944 1.2546 -1.2179 C.2 1 UNL1 0.5440 26 C -3.7327 2.2037 -1.1301 C.2 1 UNL1 -0.2458 27 C -5.9596 -1.7140 -1.3592 C.3 1 UNL1 0.6543 28 C -4.8233 -1.3387 -0.7332 C.ar 1 UNL1 -0.4186 29 C 6.3667 0.7819 -1.1086 C.2 1 UNL1 -0.2798 30 C 6.0090 2.1602 -1.2775 C.3 1 UNL1 0.3268 31 O -1.3997 -3.2976 0.8135 O.2 1 UNL1 -0.3671 32 O -0.1925 2.4600 3.7757 O.2 1 UNL1 -0.4520 33 O -5.8603 1.3170 -1.7799 O.2 1 UNL1 -0.4339 34 O -3.8677 -2.2505 -0.2081 O.2 1 UNL1 0.0065 @BOND 1 33 25 2 2 27 28 1 3 30 29 1 4 30 17 1 5 25 26 1 6 25 14 1 7 26 19 2 8 29 24 2 9 17 15 2 10 24 18 2 11 28 14 ar 12 28 34 ar 13 19 23 1 14 15 6 1 15 14 7 ar 16 18 20 1 17 18 8 1 18 21 12 1 19 6 8 ar 20 6 5 ar 21 34 13 ar 22 8 16 ar 23 12 5 ar 24 12 11 ar 25 23 11 1 26 23 3 1 27 5 2 ar 28 16 10 ar 29 11 4 ar 30 7 13 ar 31 7 3 1 32 13 9 1 33 10 2 ar 34 2 1 ar 35 3 4 1 36 9 1 1 37 9 31 2 38 1 4 ar 39 22 32 2