REMARK Name = LIG000081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.282 0.829 -0.988 0.00 0.00 +0.033 A ATOM 2 C LIG 1 1.680 0.780 -0.889 0.00 0.00 +0.035 A ATOM 3 C LIG 1 2.419 -0.376 -1.215 0.00 0.00 +0.025 A ATOM 4 C LIG 1 3.889 -0.398 -1.077 0.00 0.00 +0.085 A ATOM 5 N LIG 1 4.511 0.773 -0.622 0.00 0.00 -0.332 N ATOM 6 H LIG 1 5.184 1.063 -1.341 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 5.258 0.716 0.659 0.00 0.00 +0.146 C ATOM 8 C LIG 1 6.587 -0.071 0.559 0.00 0.00 +0.300 C ATOM 9 F LIG 1 7.177 -0.121 1.788 0.00 0.00 -0.200 F ATOM 10 F LIG 1 7.459 0.594 -0.252 0.00 0.00 -0.200 F ATOM 11 C LIG 1 6.418 -1.500 0.049 0.00 0.00 +0.306 C ATOM 12 O LIG 1 5.952 -1.573 -1.305 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 4.565 -1.518 -1.391 0.00 0.00 +0.207 A ATOM 14 C LIG 1 3.864 -2.746 -1.889 0.00 0.00 +0.295 A ATOM 15 N LIG 1 2.481 -2.686 -2.017 0.00 0.00 -0.308 N ATOM 16 C LIG 1 1.786 -3.867 -2.505 0.00 0.00 +0.152 C ATOM 17 O LIG 1 4.526 -3.753 -2.139 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 1.742 -1.513 -1.681 0.00 0.00 +0.054 A ATOM 19 C LIG 1 0.347 -1.461 -1.810 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.367 -0.304 -1.475 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 5.494 2.149 1.084 0.00 0.00 +0.015 C ATOM 22 C LIG 1 5.509 2.531 2.545 0.00 0.00 +0.006 C ATOM 23 C LIG 1 4.367 2.967 1.670 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 -0.384 2.030 -0.681 0.00 0.00 -0.298 N ATOM 25 H LIG 1 0.224 2.724 -0.257 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 -3.828 1.420 0.295 0.00 0.00 +0.220 A ATOM 27 N LIG 1 -2.548 1.202 -0.053 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 -1.730 2.250 -0.287 0.00 0.00 +0.147 A ATOM 29 C LIG 1 -2.196 3.553 -0.184 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 -1.210 4.935 -0.453 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 -3.514 3.695 0.171 0.00 0.00 +0.137 A ATOM 32 N LIG 1 -4.337 2.657 0.413 0.00 0.00 -0.221 NA BRANCH 26 36 ATOM 33 C LIG 1 -8.344 -0.503 0.832 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -6.854 -0.719 0.576 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -6.049 0.560 0.850 0.00 0.00 +0.111 C ATOM 36 N LIG 1 -4.645 0.339 0.530 0.00 0.00 -0.299 N ATOM 37 C LIG 1 -4.069 -0.993 0.638 0.00 0.00 +0.108 C ATOM 38 C LIG 1 -4.824 -1.809 1.685 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -6.322 -1.905 1.394 0.00 0.00 +0.006 C ENDBRANCH 26 36 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 4