REMARK Name = BDB049325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.079 0.946 0.093 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.692 -0.344 -0.268 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.159 -0.069 0.204 0.00 0.00 +0.102 C ATOM 4 C LIG 1 -2.503 -1.045 1.330 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -3.606 -1.808 0.975 0.00 0.00 +0.131 A ATOM 6 N LIG 1 -4.175 -2.757 1.716 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 -3.571 -2.957 2.908 0.00 0.00 +0.131 A ATOM 8 C LIG 1 -2.455 -2.259 3.371 0.00 0.00 +0.040 A ATOM 9 CL LIG 1 -4.294 -4.178 3.873 0.00 0.00 -0.062 Cl ATOM 10 N LIG 1 -4.045 -1.440 -0.276 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -4.830 -1.875 -0.733 0.00 0.00 +0.156 HD ATOM 12 C LIG 1 -1.903 -1.272 2.557 0.00 0.00 +0.011 A ATOM 13 C LIG 1 -3.272 -0.435 -0.822 0.00 0.00 +0.231 C ATOM 14 O LIG 1 -3.459 0.048 -1.928 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.180 1.446 0.619 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -3.163 1.770 1.778 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.462 3.262 1.898 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -4.165 3.792 0.649 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -3.813 3.007 -0.614 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.388 2.462 -0.550 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.790 1.597 1.099 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.506 2.564 1.256 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -0.516 -0.874 -1.683 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.548 -2.265 -1.888 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.732 -3.070 -0.829 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.393 -2.821 -3.158 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -0.423 -4.527 -3.380 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -0.208 -1.990 -4.259 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -0.188 -0.608 -4.082 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -0.344 -0.053 -2.807 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 1.865 1.163 1.751 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.480 0.679 0.689 0.00 0.00 +0.231 C ATOM 33 N LIG 1 2.292 -0.109 -0.107 0.00 0.00 -0.311 N ATOM 34 H LIG 1 2.014 -0.287 -1.063 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.670 -0.414 0.261 0.00 0.00 +0.073 C ATOM 36 C LIG 1 4.588 0.787 -0.023 0.00 0.00 +0.025 C ATOM 37 C LIG 1 6.037 0.395 -0.336 0.00 0.00 +0.033 C ATOM 38 C LIG 1 6.451 -0.902 0.350 0.00 0.00 +0.115 C ATOM 39 C LIG 1 5.569 -2.078 -0.082 0.00 0.00 +0.033 C ATOM 40 C LIG 1 4.147 -1.665 -0.478 0.00 0.00 +0.025 C BRANCH 38 41 ATOM 41 O LIG 1 6.333 -0.748 1.763 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 6.900 -0.004 2.031 0.00 0.00 +0.210 HD ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 4