@MOLECULE 11,21,21-trihydroxy-3,20-dioxopregna-1,4-dien-17-yl benzoate 35 36 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.8722 -0.1606 0.0922 O.3 1 UNL1 -0.2081 2 O -4.4266 -3.2639 -0.4411 O.2 1 UNL1 -0.1724 3 O 2.3546 0.6418 -3.2735 O.2 1 UNL1 -0.2985 4 O 5.9908 3.7392 -1.0879 O.2 1 UNL1 -0.2950 5 O 3.9735 2.6141 -0.7368 O.2 1 UNL1 -0.3768 6 O -9.2093 1.6179 1.3646 O.2 1 UNL1 -0.3291 7 O 4.0256 0.1650 -1.8280 O.3 1 UNL1 -0.3518 8 C -0.9836 -3.1832 -0.9429 C.1 1 UNL1 -0.7070 9 C -1.8483 0.1824 -0.1372 C.1 1 UNL1 0.0191 10 C -3.1497 0.1801 0.1037 C.2 1 UNL1 0.0636 11 C -3.9586 -1.0344 -0.0315 C.ar 1 UNL1 0.1145 12 C 1.9320 0.1415 -0.8920 C.3 1 UNL1 0.0165 13 C -2.1448 -2.7492 -0.6747 C.1 1 UNL1 0.4417 14 C -0.5960 0.1959 -0.3697 C.1 1 UNL1 -0.0103 15 C -3.3562 -2.3081 -0.3975 C.ar 1 UNL1 -0.2266 16 C -5.3128 -1.2552 0.1288 C.ar 1 UNL1 -0.2401 17 C 0.6550 0.1819 -0.6198 C.3 1 UNL1 0.0183 18 C -3.8141 1.3529 0.4936 C.1 1 UNL1 -0.0734 19 C 0.2041 -3.6388 -1.2174 C.3 1 UNL1 0.5552 20 C -4.5504 2.2693 0.8256 C.2 1 UNL1 0.0413 21 C -5.7847 2.7469 1.1267 C.2 1 UNL1 -0.0034 22 C 2.6591 0.3701 -2.1622 C.2 1 UNL1 0.5513 23 C -5.5538 -2.7105 -0.1487 C.ar 1 UNL1 0.3029 24 C -6.3613 -0.4122 0.4741 C.1 1 UNL1 0.0840 25 C -6.9756 2.4879 1.2425 C.2 1 UNL1 -0.1156 26 C 4.9865 3.1749 -0.9128 C.1 1 UNL1 0.6729 27 C -7.2746 0.3355 0.7820 C.1 1 UNL1 -0.2232 28 C -8.0337 1.5020 1.1665 C.2 1 UNL1 0.5351 29 C 4.1198 -0.1104 -0.4987 C.3 1 UNL1 0.6088 30 C 5.2341 -0.3146 0.1598 C.1 1 UNL1 -0.5859 31 C 6.3111 -0.5145 0.7957 C.1 1 UNL1 0.5515 32 C 10.6801 -1.2995 3.3534 C.1 1 UNL1 0.4417 33 C 7.4054 -0.7113 1.4384 C.1 1 UNL1 -0.6029 34 C 9.5862 -1.1039 2.7142 C.1 1 UNL1 -0.7955 35 C 8.4909 -0.9069 2.0732 C.1 1 UNL1 0.5973 @BOND 1 3 22 2 2 22 7 1 3 22 12 1 4 7 29 1 5 19 8 1 6 4 26 2 7 8 13 3 8 26 5 2 9 12 17 1 10 12 1 1 11 13 15 1 12 17 14 1 13 29 1 1 14 29 30 1 15 2 15 ar 16 2 23 ar 17 15 11 ar 18 14 9 3 19 23 16 ar 20 9 10 1 21 11 10 1 22 11 16 ar 23 10 18 2 24 16 24 1 25 30 31 3 26 24 27 3 27 18 20 2 28 27 28 1 29 31 33 1 30 20 21 1 31 21 25 2 32 28 25 1 33 28 6 2 34 33 35 3 35 35 34 1 36 34 32 3