@MOLECULE tripotassium 4-(4'-butyl-4-biphenylyl)-1-phosphonato-1-butanesulfonate 31 32 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 K 5.8058 0.4278 -2.5845 K 1 UNL1 0.7769 2 K 5.9212 0.5036 2.4961 K 1 UNL1 0.7766 3 C -3.6349 -0.5663 1.1152 C.ar 1 UNL1 -0.1554 4 C -4.5890 -0.4946 0.0329 C.ar 1 UNL1 0.2495 5 C -3.6239 -0.5673 -1.0397 C.ar 1 UNL1 -0.1549 6 C -2.3816 -0.6496 -1.0418 C.ar 1 UNL1 0.0199 7 C -1.4406 -0.7036 0.0487 C.ar 1 UNL1 -0.1467 8 C -2.3925 -0.6470 1.1294 C.ar 1 UNL1 0.0214 9 C -0.1148 -0.7848 0.0511 C.1 1 UNL1 0.2110 10 C 1.1387 -0.7840 0.0472 C.1 1 UNL1 -0.3366 11 C 2.4462 -0.8142 0.0367 C.3 1 UNL1 0.3063 12 C 3.7179 -0.6800 0.0183 C.3 1 UNL1 -0.3798 13 P 4.1913 1.2399 -0.0173 P.3 1 UNL1 0.2026 14 S 4.9952 -1.9734 0.0111 S.3 1 UNL1 2.5917 15 O 5.7295 -1.7234 -1.2593 O.3 1 UNL1 -1.0417 16 O 5.7913 -1.6817 1.2345 O.3 1 UNL1 -1.0416 17 O 4.2315 -3.2047 0.0509 O.3 1 UNL1 -0.9348 18 O 3.5884 1.7452 1.2791 O.3 1 UNL1 -0.5197 19 O 5.6985 1.3505 -0.0521 O.2 1 UNL1 -0.4406 20 O 3.5349 1.7066 -1.3026 O.3 1 UNL1 -0.5211 21 C -5.9285 -0.3789 0.0237 C.ar 1 UNL1 -0.0361 22 C -6.8884 -0.2915 1.1018 C.ar 1 UNL1 -0.0033 23 C -8.1254 -0.1695 1.0842 C.ar 1 UNL1 -0.1290 24 C -9.0870 -0.0690 -0.0029 C.ar 1 UNL1 0.3786 25 C -8.1067 -0.1643 -1.0738 C.ar 1 UNL1 -0.1290 26 C -6.8696 -0.2860 -1.0705 C.ar 1 UNL1 -0.0038 27 C -10.3930 0.0683 -0.0149 C.1 1 UNL1 -0.4481 28 C -11.6546 0.2028 -0.0286 C.1 1 UNL1 0.4748 29 C -12.9358 0.3399 -0.0434 C.1 1 UNL1 -0.7384 30 C -14.2083 0.4721 -0.0589 C.1 1 UNL1 0.3849 31 K 1.4420 2.5846 0.0166 K 1 UNL1 0.7664 @BOND 1 1 15 1 2 20 13 1 3 20 31 1 4 15 14 1 5 25 26 ar 6 25 24 ar 7 26 21 ar 8 6 5 ar 9 6 7 ar 10 5 4 ar 11 30 29 3 12 19 13 2 13 29 28 1 14 28 27 3 15 13 12 1 16 13 18 1 17 27 24 1 18 24 23 ar 19 14 12 1 20 14 17 1 21 14 16 1 22 12 11 1 23 21 4 1 24 21 22 ar 25 4 3 ar 26 11 10 1 27 10 9 3 28 7 9 1 29 7 8 ar 30 23 22 ar 31 3 8 ar 32 16 2 1