REMARK Name = BDB031442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.925 -0.622 -0.849 0.00 0.00 -0.013 A ATOM 2 C LIG 1 3.076 0.437 -1.209 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.712 0.295 -0.996 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.644 1.236 -1.304 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.547 0.702 -0.831 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -0.371 -0.696 -0.380 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.828 2.260 -1.936 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.134 -0.841 -0.457 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.956 -1.885 -0.086 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.453 -3.002 0.453 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.337 -1.778 -0.274 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.010 -1.765 -1.292 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.167 -1.562 -2.680 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.702 -2.557 -3.508 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.068 -3.785 -2.968 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.713 -5.011 -3.987 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.887 -4.032 -1.613 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.350 -3.036 -0.789 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.925 0.488 -2.040 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.440 -0.558 -1.026 0.00 0.00 +0.085 C ATOM 21 C LIG 1 6.125 -0.323 0.325 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.890 -1.825 -1.524 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 5.350 -2.040 -2.305 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -0.625 -0.796 1.022 0.00 0.00 -0.344 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.967 -0.765 1.494 0.00 0.00 +0.124 C ATOM 26 C LIG 1 -2.197 -2.000 2.388 0.00 0.00 +0.063 C ATOM 27 C LIG 1 -2.827 -1.473 3.667 0.00 0.00 +0.117 C ATOM 28 C LIG 1 -2.168 -0.118 3.843 0.00 0.00 +0.034 C ATOM 29 C LIG 1 -2.150 0.441 2.425 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 30 O LIG 1 -4.229 -1.326 3.464 0.00 0.00 -0.392 OA ATOM 31 H LIG 1 -4.606 -0.934 4.272 0.00 0.00 +0.210 HD ENDBRANCH 27 30 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 32 ATOM 32 C LIG 1 -1.827 1.263 -1.262 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 C LIG 1 -2.146 2.637 -0.698 0.00 0.00 +0.059 A ATOM 34 N LIG 1 -2.915 2.692 0.418 0.00 0.00 -0.257 NA ATOM 35 C LIG 1 -3.197 3.913 0.938 0.00 0.00 +0.130 A ATOM 36 C LIG 1 -2.755 5.106 0.393 0.00 0.00 +0.070 A ATOM 37 C LIG 1 -1.989 5.043 -0.767 0.00 0.00 +0.022 A ATOM 38 C LIG 1 -1.687 3.798 -1.323 0.00 0.00 +0.026 A BRANCH 36 39 ATOM 39 C LIG 1 -3.084 6.352 1.005 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -3.354 7.366 1.500 0.00 0.00 -0.191 NA ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9