REMARK Name = BDB043728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.302 -0.413 0.695 0.00 0.00 +0.085 A ATOM 2 N LIG 1 -0.254 0.020 -0.129 0.00 0.00 -0.292 N ATOM 3 C LIG 1 0.929 -0.404 0.470 0.00 0.00 +0.119 A ATOM 4 N LIG 1 0.677 -1.107 1.555 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 -0.680 -1.147 1.693 0.00 0.00 +0.136 A ENDROOT BRANCH 1 11 ATOM 6 F LIG 1 -6.741 0.431 -0.297 0.00 0.00 -0.204 F ATOM 7 C LIG 1 -5.438 0.214 -0.073 0.00 0.00 +0.142 A ATOM 8 C LIG 1 -4.707 -0.647 -0.889 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 -5.459 -1.456 -2.208 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -3.350 -0.862 -0.637 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -2.723 -0.202 0.428 0.00 0.00 +0.003 A ATOM 12 C LIG 1 -3.469 0.659 1.247 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -4.827 0.866 0.995 0.00 0.00 +0.040 A ENDBRANCH 1 11 BRANCH 2 14 ATOM 14 C LIG 1 -0.387 0.774 -1.325 0.00 0.00 +0.085 A ATOM 15 C LIG 1 0.265 0.360 -2.489 0.00 0.00 +0.165 A ATOM 16 F LIG 1 0.985 -0.772 -2.491 0.00 0.00 -0.202 F ATOM 17 C LIG 1 0.126 1.089 -3.669 0.00 0.00 +0.078 A ATOM 18 CL LIG 1 0.923 0.584 -5.109 0.00 0.00 -0.081 Cl ATOM 19 C LIG 1 -0.672 2.233 -3.695 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -1.334 2.646 -2.537 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -1.196 1.918 -1.352 0.00 0.00 +0.029 A ENDBRANCH 2 14 BRANCH 3 22 ATOM 22 C LIG 1 2.323 -0.018 0.041 0.00 0.00 +0.056 C ATOM 23 C LIG 1 2.989 0.853 1.121 0.00 0.00 +0.011 C ATOM 24 C LIG 1 4.423 1.219 0.741 0.00 0.00 +0.001 C ATOM 25 C LIG 1 5.259 -0.021 0.440 0.00 0.00 +0.000 C ATOM 26 C LIG 1 4.603 -0.901 -0.620 0.00 0.00 +0.001 C ATOM 27 C LIG 1 3.171 -1.270 -0.237 0.00 0.00 +0.011 C ENDBRANCH 3 22 BRANCH 5 28 ATOM 28 C LIG 1 -1.356 -1.951 2.842 0.00 0.00 +0.200 A ATOM 29 N LIG 1 -2.692 -2.128 3.040 0.00 0.00 -0.238 N ATOM 30 H LIG 1 -3.480 -1.804 2.497 0.00 0.00 +0.192 HD ATOM 31 N LIG 1 -2.910 -2.869 4.134 0.00 0.00 -0.046 NA ATOM 32 N LIG 1 -1.702 -3.157 4.594 0.00 0.00 -0.023 NA ATOM 33 N LIG 1 -0.727 -2.600 3.800 0.00 0.00 -0.107 NA ENDBRANCH 5 28 TORSDOF 4