@MOLECULE resazurin 24 26 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.0011 -1.3714 -0.0008 O.3 1 UNL1 -0.2441 2 O -0.0258 2.7011 0.0002 O.2 1 UNL1 -0.3874 3 O 4.7194 -1.3062 0.0002 O.3 1 UNL1 -0.4383 4 O -4.6539 -1.4297 0.0011 O.2 1 UNL1 -0.4544 5 N -0.0614 1.4704 0.0001 N.2 1 UNL1 0.4570 6 C 1.1653 0.7569 0.0001 C.ar 1 UNL1 -0.2591 7 C -1.2077 0.7698 -0.0003 C.2 1 UNL1 -0.2592 8 C 1.1421 -0.6506 -0.0003 C.ar 1 UNL1 0.3408 9 C -1.1996 -0.6738 -0.0005 C.2 1 UNL1 0.2680 10 C 2.4042 1.4334 0.0004 C.ar 1 UNL1 0.0363 11 C -2.5055 1.4158 -0.0005 C.2 1 UNL1 -0.0294 12 C 2.3207 -1.3992 -0.0002 C.ar 1 UNL1 -0.4219 13 C -2.3086 -1.4351 -0.0002 C.2 1 UNL1 -0.3798 14 C 3.5229 -0.6942 0.0001 C.ar 1 UNL1 0.3972 15 C 3.5803 0.7184 0.0004 C.ar 1 UNL1 -0.3051 16 C -3.6389 0.6932 -0.0003 C.3 1 UNL1 -0.2934 17 C -3.6292 -0.7844 0.0003 C.2 1 UNL1 0.4913 18 H 2.4071 2.5316 0.0006 H 1 UNL1 0.1903 19 H -2.5094 2.5109 -0.0012 H 1 UNL1 0.1762 20 H 2.2796 -2.4845 -0.0004 H 1 UNL1 0.1986 21 H -2.2943 -2.5210 -0.0000 H 1 UNL1 0.1988 22 H 4.5527 1.2098 0.0006 H 1 UNL1 0.1946 23 H -4.6272 1.1502 -0.0006 H 1 UNL1 0.1821 24 H 4.6490 -2.2980 0.0001 H 1 UNL1 0.3407 @BOND 1 19 11 1 2 1 9 1 3 1 8 1 4 23 16 1 5 9 7 1 6 9 13 2 7 11 7 2 8 11 16 1 9 20 12 1 10 7 5 1 11 8 12 ar 12 8 6 ar 13 16 17 1 14 13 21 1 15 13 17 1 16 12 14 ar 17 24 3 1 18 14 3 1 19 14 15 ar 20 6 5 1 21 6 10 ar 22 5 2 2 23 17 4 2 24 15 10 ar 25 15 22 1 26 10 18 1