REMARK Name = BDB044794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.322 -0.656 1.029 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.364 0.415 0.608 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.116 -0.227 -0.590 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.571 0.113 -0.851 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.689 0.741 -2.094 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.889 1.183 -2.614 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.027 0.985 -1.837 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.944 0.361 -0.583 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.558 1.511 -2.422 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -2.450 0.850 -2.696 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.266 1.274 -3.594 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.712 -0.078 -0.084 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.456 0.322 -1.895 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.267 0.283 -2.179 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.823 -1.716 -0.446 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.702 -2.749 0.338 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.272 -3.826 -0.681 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -1.926 -2.686 -1.661 0.00 0.00 +0.023 C ATOM 19 N LIG 1 -0.456 -1.832 0.123 0.00 0.00 -0.298 NA ATOM 20 H LIG 1 0.292 -1.787 -0.575 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 21 ATOM 21 C LIG 1 -2.239 0.941 1.738 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -2.656 2.283 1.692 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -2.266 3.048 0.658 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -3.477 2.826 2.680 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -3.982 4.469 2.597 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -3.901 2.032 3.742 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -3.507 0.696 3.804 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -2.689 0.152 2.808 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 1 30 ATOM 29 O LIG 1 1.726 0.147 2.044 0.00 0.00 -0.274 OA ATOM 30 C LIG 1 1.120 -0.113 1.006 0.00 0.00 +0.231 C ATOM 31 N LIG 1 1.669 0.077 -0.246 0.00 0.00 -0.313 N ATOM 32 H LIG 1 1.051 0.117 -1.058 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 2.988 0.664 -0.408 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 C LIG 1 4.121 -0.319 -0.057 0.00 0.00 +0.103 C BRANCH 34 35 ATOM 35 N LIG 1 5.468 0.195 -0.381 0.00 0.00 -0.297 NA ATOM 36 C LIG 1 6.467 -0.889 -0.242 0.00 0.00 +0.112 C ATOM 37 C LIG 1 7.892 -0.377 -0.504 0.00 0.00 +0.175 C ATOM 38 O LIG 1 8.233 0.686 0.394 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 7.301 1.766 0.249 0.00 0.00 +0.175 C ATOM 40 C LIG 1 5.859 1.304 0.520 0.00 0.00 +0.112 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 1 30 TORSDOF 5