@MOLECULE resiquimod 45 47 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.1142 2.6323 1.0958 O.3 1 UNL1 -0.5663 2 O 3.6521 -0.7279 -0.4166 O.3 1 UNL1 -0.4043 3 N 0.7965 -0.0094 0.0550 N.ar 1 UNL1 -0.2614 4 N 0.6514 -2.1412 0.8140 N.ar 1 UNL1 -0.3668 5 N -3.0132 -1.6994 0.2381 N.ar 1 UNL1 -0.5452 6 N -1.9883 -3.6118 1.0727 N.pl3 1 UNL1 -0.5791 7 C 1.3928 1.2803 -0.2344 C.3 1 UNL1 -0.1745 8 C 1.2451 2.2910 0.9494 C.3 1 UNL1 0.3399 9 C -0.5487 -0.3467 0.0056 C.ar 1 UNL1 0.0930 10 C 1.4930 -1.1325 0.5478 C.ar 1 UNL1 0.1581 11 C -0.6143 -1.6815 0.4974 C.ar 1 UNL1 -0.1175 12 C -1.7334 0.3229 -0.4198 C.ar 1 UNL1 -0.1853 13 C 1.9239 3.6063 0.5625 C.3 1 UNL1 -0.4762 14 C 1.7791 1.7373 2.2679 C.3 1 UNL1 -0.5107 15 C 2.9734 -1.2059 0.7214 C.3 1 UNL1 -0.0318 16 C -2.9420 -0.4186 -0.2671 C.ar 1 UNL1 0.2515 17 C -1.8921 -2.3330 0.6012 C.ar 1 UNL1 0.4505 18 C -1.7938 1.6158 -0.9769 C.ar 1 UNL1 -0.0890 19 C -4.1760 0.1726 -0.6553 C.ar 1 UNL1 -0.1852 20 C -2.9988 2.1657 -1.3529 C.ar 1 UNL1 -0.1949 21 C -4.1965 1.4393 -1.1860 C.ar 1 UNL1 -0.0956 22 C 3.5380 -1.5770 -1.5610 C.3 1 UNL1 -0.0185 23 C 4.0929 -0.7326 -2.6999 C.3 1 UNL1 -0.4578 24 H 0.9233 1.7137 -1.1492 H 1 UNL1 0.1694 25 H 2.4762 1.1457 -0.4756 H 1 UNL1 0.1893 26 H 1.7765 4.3572 1.3514 H 1 UNL1 0.1689 27 H 2.9989 3.4825 0.4083 H 1 UNL1 0.1511 28 H 1.4828 4.0293 -0.3490 H 1 UNL1 0.1622 29 H 1.3119 0.7822 2.5357 H 1 UNL1 0.1603 30 H 1.5602 2.4357 3.0883 H 1 UNL1 0.1707 31 H 2.8629 1.5910 2.2402 H 1 UNL1 0.1544 32 H 3.3338 -0.5250 1.5223 H 1 UNL1 0.1596 33 H 3.2878 -2.2429 0.9658 H 1 UNL1 0.1584 34 H -0.6566 1.8563 1.3502 H 1 UNL1 0.3314 35 H -0.8770 2.1939 -1.1021 H 1 UNL1 0.1598 36 H -5.0873 -0.4102 -0.5207 H 1 UNL1 0.1754 37 H -3.0379 3.1661 -1.7762 H 1 UNL1 0.1524 38 H -5.1388 1.8966 -1.4845 H 1 UNL1 0.1464 39 H -2.8807 -4.0485 1.1692 H 1 UNL1 0.3187 40 H -1.1658 -4.0930 1.3715 H 1 UNL1 0.3235 41 H 4.1362 -2.4860 -1.3773 H 1 UNL1 0.1191 42 H 2.4822 -1.8576 -1.7254 H 1 UNL1 0.1319 43 H 4.1356 -1.3062 -3.6323 H 1 UNL1 0.1526 44 H 3.4744 0.1559 -2.8769 H 1 UNL1 0.1546 45 H 5.1074 -0.3800 -2.4727 H 1 UNL1 0.1570 @BOND 1 43 23 1 2 44 23 1 3 23 45 1 4 23 22 1 5 37 20 1 6 42 22 1 7 22 41 1 8 22 2 1 9 38 21 1 10 20 21 ar 11 20 18 ar 12 21 19 ar 13 24 7 1 14 35 18 1 15 18 12 ar 16 19 36 1 17 19 16 ar 18 25 7 1 19 12 16 ar 20 12 9 ar 21 2 15 1 22 28 13 1 23 16 5 ar 24 7 3 1 25 7 8 1 26 9 3 ar 27 9 11 ar 28 3 10 ar 29 5 17 ar 30 27 13 1 31 11 17 ar 32 11 4 ar 33 10 15 1 34 10 4 ar 35 13 8 1 36 13 26 1 37 17 6 1 38 15 33 1 39 15 32 1 40 8 1 1 41 8 14 1 42 6 39 1 43 6 40 1 44 1 34 1 45 31 14 1 46 14 29 1 47 14 30 1