REMARK Name = BDB004526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.791 -0.691 0.897 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.087 0.562 1.108 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.522 -0.006 1.094 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.617 1.022 0.887 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.509 0.976 1.960 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.609 1.803 2.065 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.802 2.731 1.044 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.905 2.820 -0.033 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.152 3.797 1.112 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.101 0.029 2.882 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.556 -0.173 3.760 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.799 1.966 -0.112 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.921 -0.583 2.490 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.330 -1.439 3.131 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.415 -1.175 0.056 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.366 -0.707 -1.429 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -1.226 -1.855 -2.433 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.344 -2.874 -2.266 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -2.427 -3.379 -0.833 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.547 -2.232 0.175 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -0.095 -1.799 0.384 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -0.247 -2.426 1.186 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 0.278 1.472 2.272 0.00 0.00 -0.004 A ATOM 24 C LIG 1 0.174 2.865 2.109 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.235 3.357 0.928 0.00 0.00 -0.204 F ATOM 26 C LIG 1 0.482 3.746 3.146 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 0.336 5.448 2.925 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 0.904 3.251 4.377 0.00 0.00 +0.023 A ATOM 29 C LIG 1 1.014 1.874 4.562 0.00 0.00 +0.002 A ATOM 30 C LIG 1 0.703 0.993 3.521 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 2.241 -1.535 -0.869 0.00 0.00 -0.311 N ATOM 32 H LIG 1 1.536 -2.268 -0.776 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 1.934 -0.424 -0.105 0.00 0.00 +0.231 C ATOM 34 O LIG 1 2.529 0.646 -0.167 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 35 C LIG 1 5.158 1.010 -3.132 0.00 0.00 +0.041 C ATOM 36 C LIG 1 4.620 -0.412 -3.091 0.00 0.00 +0.067 C ATOM 37 C LIG 1 3.070 -0.506 -3.061 0.00 0.00 +0.057 C ATOM 38 C LIG 1 3.207 -1.590 -1.975 0.00 0.00 +0.078 C ATOM 39 C LIG 1 4.631 -1.077 -1.687 0.00 0.00 +0.057 C BRANCH 36 40 ATOM 40 O LIG 1 5.246 -1.193 -4.135 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 6.196 -1.185 -3.923 0.00 0.00 +0.210 HD ENDBRANCH 36 40 ENDBRANCH 31 38 ENDBRANCH 1 33 TORSDOF 4