@MOLECULE eosin b spirit soluble 41 45 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 BR 2.0209 -3.2989 -0.2951 Br 1 UNL1 0.0392 2 BR -2.2249 -3.1967 -0.2568 Br 1 UNL1 0.0561 3 O 0.0694 2.4275 1.4240 O.3 1 UNL1 -0.3923 4 O -0.0288 -1.2799 -0.1476 O.3 1 UNL1 -0.2116 5 O 0.1327 4.5926 1.9783 O.2 1 UNL1 -0.3843 6 O 4.6828 -1.5976 0.1623 O.3 1 UNL1 -0.3749 7 O -4.6418 -1.5098 0.1979 O.3 1 UNL1 -0.4069 8 O 5.0454 2.2904 0.4549 O.2 1 UNL1 -0.4140 9 O -4.8925 2.5446 0.8209 O.2 1 UNL1 -0.3427 10 O 5.8656 0.4181 1.1305 O.2 1 UNL1 -0.3559 11 O -5.9093 0.6558 0.6993 O.2 1 UNL1 -0.4742 12 N 4.9560 1.0958 0.6979 N.pl3 1 UNL1 0.6563 13 N -4.8783 1.3398 0.6777 N.pl3 1 UNL1 0.6704 14 C 0.0470 1.6119 0.2284 C.3 1 UNL1 0.2996 15 C 1.2670 0.7502 0.2513 C.ar 1 UNL1 -0.2449 16 C -1.2188 0.8181 0.2531 C.ar 1 UNL1 -0.2491 17 C 0.0743 2.6086 -0.9164 C.ar 1 UNL1 -0.0383 18 C 0.1144 3.9023 -0.3699 C.ar 1 UNL1 -0.1845 19 C 1.1566 -0.6282 0.0492 C.ar 1 UNL1 0.3124 20 C -1.1798 -0.5727 0.0536 C.ar 1 UNL1 0.3139 21 C 0.1106 3.7843 1.1012 C.2 1 UNL1 0.5724 22 C 2.5287 1.2936 0.4723 C.ar 1 UNL1 0.0617 23 C -2.4424 1.4277 0.4737 C.ar 1 UNL1 0.0735 24 C 0.0659 2.4069 -2.2791 C.ar 1 UNL1 -0.1455 25 C 2.2712 -1.4637 0.0121 C.ar 1 UNL1 -0.3077 26 C -2.3306 -1.3477 0.0294 C.ar 1 UNL1 -0.2608 27 C 0.1495 5.0223 -1.1750 C.ar 1 UNL1 -0.0541 28 C 3.6637 0.4784 0.4599 C.ar 1 UNL1 -0.2283 29 C -3.6270 0.6723 0.4620 C.ar 1 UNL1 -0.3092 30 C 3.5418 -0.9095 0.2123 C.ar 1 UNL1 0.3831 31 C -3.5747 -0.7271 0.2342 C.ar 1 UNL1 0.4147 32 C 0.1015 3.5423 -3.1035 C.ar 1 UNL1 -0.0982 33 C 0.1430 4.8248 -2.5634 C.ar 1 UNL1 -0.1635 34 H 2.6366 2.3745 0.6594 H 1 UNL1 0.2034 35 H -2.4924 2.5126 0.6600 H 1 UNL1 0.1998 36 H 0.0337 1.4091 -2.7103 H 1 UNL1 0.1653 37 H 0.1822 6.0258 -0.7488 H 1 UNL1 0.1730 38 H 0.0974 3.4122 -4.1867 H 1 UNL1 0.1567 39 H 0.1716 5.6900 -3.2259 H 1 UNL1 0.1616 40 H 4.5633 -2.5791 0.0064 H 1 UNL1 0.3432 41 H -5.5051 -0.9708 0.3744 H 1 UNL1 0.3849 @BOND 1 38 32 1 2 39 33 1 3 32 33 ar 4 32 24 ar 5 36 24 1 6 33 27 ar 7 24 17 ar 8 27 37 1 9 27 18 ar 10 17 18 ar 11 17 14 1 12 18 21 1 13 1 25 1 14 2 26 1 15 4 19 1 16 4 20 1 17 40 6 1 18 25 19 ar 19 25 30 ar 20 26 20 ar 21 26 31 ar 22 19 15 ar 23 20 16 ar 24 6 30 1 25 7 31 1 26 7 41 1 27 30 28 ar 28 14 15 1 29 14 16 1 30 14 3 1 31 31 29 ar 32 15 22 ar 33 16 23 ar 34 8 12 2 35 28 22 ar 36 28 12 1 37 29 23 ar 38 29 13 1 39 22 34 1 40 23 35 1 41 13 11 2 42 13 9 2 43 12 10 2 44 21 3 1 45 21 5 2