REMARK Name = BDB005187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.706 1.169 -0.303 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.617 -0.363 -0.116 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.277 -0.859 1.156 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.273 -1.781 0.831 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.052 -2.411 1.780 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.809 -2.089 3.117 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -2.811 -1.162 3.460 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -2.584 -0.854 4.745 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -4.753 -2.844 4.344 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -3.339 -1.942 -0.542 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.969 -2.557 -1.037 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.034 -0.536 2.482 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.398 -1.157 -1.200 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.236 -1.144 -2.409 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.098 -0.598 -0.173 0.00 0.00 +0.069 C ATOM 16 C LIG 1 0.372 0.421 -1.228 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -0.646 1.505 -1.268 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.187 2.381 -0.989 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.378 -2.030 -0.343 0.00 0.00 -0.004 A ATOM 20 C LIG 1 0.773 -2.759 0.792 0.00 0.00 +0.145 A ATOM 21 F LIG 1 0.719 -2.167 1.996 0.00 0.00 -0.204 F ATOM 22 C LIG 1 1.223 -4.076 0.693 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 1.701 -4.947 2.098 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 1.285 -4.696 -0.552 0.00 0.00 +0.023 A ATOM 25 C LIG 1 0.891 -3.994 -1.691 0.00 0.00 +0.002 A ATOM 26 C LIG 1 0.440 -2.675 -1.588 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 1.741 1.001 -0.830 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.807 0.158 -1.071 0.00 0.00 -0.311 N ATOM 29 H LIG 1 2.622 -0.730 -1.525 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 1.861 2.108 -0.308 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.177 0.496 -0.657 0.00 0.00 +0.078 C ATOM 32 C LIG 1 5.235 -0.561 -1.035 0.00 0.00 +0.057 C ATOM 33 C LIG 1 5.849 -0.397 0.384 0.00 0.00 +0.067 C ATOM 34 C LIG 1 7.024 0.568 0.461 0.00 0.00 +0.041 C ATOM 35 C LIG 1 4.482 0.191 0.826 0.00 0.00 +0.057 C BRANCH 33 36 ATOM 36 O LIG 1 6.207 -1.643 1.018 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 6.326 -1.428 1.960 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 38 ATOM 38 C LIG 1 -3.093 1.691 -0.734 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -4.849 3.452 -1.010 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.359 3.225 -0.672 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -3.094 3.784 0.735 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -2.521 4.009 -1.695 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 6