@MOLECULE (8xi,9xi,11beta,14xi)-11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl lysinate 35 32 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.2500 -1.9145 2.1223 O.2 1 UNL1 -0.4726 2 O -1.5111 -2.5903 -2.1043 O.2 1 UNL1 -0.3108 3 O 4.2000 -3.0362 1.4811 O.2 2 UNL2 -0.4788 4 O 5.4189 -2.1843 -0.8604 O.3 1 UNL1 -0.2128 5 O -7.8803 -0.1361 -0.1909 O.2 1 UNL1 -0.3536 6 O 4.7788 0.6197 2.0385 O.2 3 UNL3 -0.4518 7 N 4.2487 0.6189 -2.5439 N.1 2 UNL2 -0.1694 8 N 0.6075 6.5450 0.4134 N.1 2 UNL2 -0.1497 9 C 1.7235 -1.8540 -1.0584 C.1 1 UNL1 0.4582 10 C -0.3107 0.4173 0.7047 C.1 1 UNL1 0.5452 11 C -1.5745 0.1313 0.3805 C.2 1 UNL1 -0.2301 12 C -1.9214 -0.8906 -0.5783 C.ar 1 UNL1 0.0784 13 C 0.0148 -2.9091 2.6152 C.2 1 UNL1 0.4728 14 C 0.4494 -1.7285 -1.1104 C.1 1 UNL1 -0.4547 15 C -3.1145 -1.3376 -1.0753 C.ar 1 UNL1 -0.2759 16 C -0.8449 -1.7022 -1.2267 C.ar 1 UNL1 0.2976 17 C 0.8747 0.7641 1.0076 C.1 1 UNL1 -0.6912 18 C 2.0871 1.0893 1.3013 C.3 1 UNL1 0.4895 19 C -2.6175 0.8286 0.9997 C.1 1 UNL1 -0.0135 20 C 2.9841 -1.9422 -0.9614 C.1 1 UNL1 -0.6007 21 C -5.0157 1.3731 1.4148 C.2 1 UNL1 0.0417 22 C -3.6618 1.3083 1.4147 C.2 1 UNL1 -0.0304 23 C -4.4267 -0.9735 -0.8113 C.1 1 UNL1 0.0799 24 C -2.8090 -2.4468 -2.0827 C.ar 1 UNL1 0.3882 25 C 4.0339 -3.4325 2.5383 C.2 2 UNL2 0.4809 26 C -5.5702 -0.6379 -0.5496 C.1 1 UNL1 -0.2164 27 C -6.0568 0.9328 0.9431 C.2 1 UNL1 -0.1587 28 C -6.7130 0.0275 0.0320 C.2 1 UNL1 0.5416 29 C 4.2696 -2.0784 -0.9022 C.1 1 UNL1 0.6459 30 C 4.4226 1.4253 1.3128 C.2 3 UNL3 0.4311 31 C 3.6413 1.4930 -2.0688 C.1 2 UNL2 0.1410 32 C 2.9384 2.4986 -1.5007 C.3 2 UNL2 0.0114 33 C 2.3421 3.5124 -1.0307 C.1 2 UNL2 0.0363 34 C 1.7296 4.4926 -0.5171 C.1 2 UNL2 0.0086 35 C 1.1263 5.5953 -0.0183 C.1 2 UNL2 0.1228 @BOND 1 7 31 3 2 2 24 ar 3 2 16 ar 4 24 15 ar 5 31 32 1 6 32 33 1 7 16 14 1 8 16 12 ar 9 14 9 3 10 15 23 1 11 15 12 ar 12 9 20 1 13 33 34 3 14 20 29 3 15 29 4 1 16 23 26 3 17 12 11 1 18 26 28 1 19 34 35 1 20 5 28 2 21 35 8 3 22 28 27 1 23 11 10 1 24 11 19 2 25 10 17 3 26 27 21 2 27 19 22 2 28 17 18 1 29 30 6 2 30 22 21 1 31 3 25 2 32 1 13 2