@MOLECULE trimethoprim 39 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.4454 0.3731 -0.6621 C.ar 1 UNL1 0.5608 2 N -3.5823 -0.5226 -1.2277 N.ar 1 UNL1 -0.6318 3 C -2.5408 -0.9435 -0.4528 C.ar 1 UNL1 0.4766 4 C -2.3521 -0.4604 0.8744 C.ar 1 UNL1 -0.3396 5 C -3.2839 0.4726 1.3343 C.ar 1 UNL1 0.1759 6 N -4.3263 0.9012 0.6028 N.ar 1 UNL1 -0.5630 7 N -5.5122 0.7794 -1.4158 N.pl3 1 UNL1 -0.5877 8 N -1.7348 -1.8929 -1.0344 N.pl3 1 UNL1 -0.5845 9 C -1.2325 -0.9215 1.7409 C.3 1 UNL1 -0.2436 10 C 0.0986 -0.5137 1.1724 C.ar 1 UNL1 0.1177 11 C 0.3754 0.8331 0.9557 C.ar 1 UNL1 -0.3181 12 C 1.6012 1.2017 0.3878 C.ar 1 UNL1 0.2625 13 C 2.5297 0.2273 -0.0092 C.ar 1 UNL1 -0.1000 14 C 2.2630 -1.1159 0.2849 C.ar 1 UNL1 0.2650 15 C 1.0456 -1.4907 0.8716 C.ar 1 UNL1 -0.3625 16 O 3.0562 -2.1800 0.0228 O.3 1 UNL1 -0.3133 17 C 4.4340 -1.9482 -0.2450 C.3 1 UNL1 -0.1881 18 O 3.7026 0.5912 -0.6271 O.3 1 UNL1 -0.3197 19 O 1.7371 2.5403 0.2260 O.3 1 UNL1 -0.3056 20 C 3.0621 3.0645 0.2286 C.3 1 UNL1 -0.1914 21 H -3.2104 0.9119 2.3392 H 1 UNL1 0.1718 22 H -5.6225 0.4458 -2.3503 H 1 UNL1 0.3219 23 H -6.1454 1.4634 -1.0563 H 1 UNL1 0.3240 24 H -0.8114 -2.0478 -0.6730 H 1 UNL1 0.3175 25 H -1.8861 -2.1238 -1.9999 H 1 UNL1 0.3119 26 H -1.2913 -2.0252 1.8804 H 1 UNL1 0.1604 27 H -1.3289 -0.5081 2.7714 H 1 UNL1 0.1650 28 H -0.3485 1.6028 1.2142 H 1 UNL1 0.1872 29 H 0.8725 -2.5387 1.1003 H 1 UNL1 0.1801 30 H 4.5637 -1.6242 -1.2813 H 1 UNL1 0.1363 31 H 4.8668 -1.2186 0.4470 H 1 UNL1 0.1456 32 H 4.8696 -2.9434 -0.0862 H 1 UNL1 0.1440 33 H 3.4747 3.0242 -0.7834 H 1 UNL1 0.1373 34 H 2.9008 4.1028 0.5468 H 1 UNL1 0.1448 35 C 3.5294 0.7041 -2.0435 C.3 1 UNL1 -0.2119 36 H 2.7836 1.4693 -2.2835 H 1 UNL1 0.1387 37 H 3.2351 -0.2569 -2.4756 H 1 UNL1 0.1314 38 H 4.5250 1.0027 -2.3882 H 1 UNL1 0.1421 39 H 3.7149 2.5389 0.9315 H 1 UNL1 0.1423 @BOND 1 37 35 1 2 38 35 1 3 22 7 1 4 36 35 1 5 35 18 1 6 25 8 1 7 7 23 1 8 7 1 1 9 30 17 1 10 2 1 ar 11 2 3 ar 12 8 24 1 13 8 3 1 14 33 20 1 15 1 6 ar 16 18 13 1 17 3 4 ar 18 17 32 1 19 17 16 1 20 17 31 1 21 13 14 ar 22 13 12 ar 23 16 14 1 24 19 20 1 25 19 12 1 26 20 34 1 27 20 39 1 28 14 15 ar 29 12 11 ar 30 6 5 ar 31 15 29 1 32 15 10 ar 33 4 5 ar 34 4 9 1 35 11 10 ar 36 11 28 1 37 10 9 1 38 5 21 1 39 9 26 1 40 9 27 1