REMARK Name = BDB007333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.418 1.318 -0.411 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.839 0.255 0.545 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.689 -1.000 0.641 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.020 -1.239 1.976 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.782 -2.316 2.384 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.240 -3.183 1.391 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -3.938 -2.945 0.041 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -4.392 -3.771 -0.913 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -5.196 -4.544 1.842 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -2.507 -0.237 2.777 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.635 -0.149 3.776 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.167 -1.846 -0.347 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.836 0.721 2.030 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.322 1.726 2.491 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.349 0.107 0.111 0.00 0.00 +0.066 C ATOM 16 C LIG 1 -0.119 1.265 -0.887 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -1.279 2.178 -0.757 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -1.072 2.826 0.017 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.086 -1.272 -0.368 0.00 0.00 -0.040 A ATOM 20 C LIG 1 0.606 -2.175 0.578 0.00 0.00 +0.024 A ATOM 21 C LIG 1 0.999 -3.459 0.198 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 1.635 -4.539 1.376 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 0.883 -3.868 -1.126 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.364 -2.988 -2.074 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.035 -1.702 -1.698 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.190 2.013 -0.570 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.327 1.342 -0.970 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.259 0.397 -1.328 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.217 3.096 0.010 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.656 1.845 -0.688 0.00 0.00 +0.105 C BRANCH 30 31 ATOM 31 C LIG 1 4.130 1.512 0.727 0.00 0.00 +0.034 C BRANCH 31 32 ATOM 32 C LIG 1 4.187 0.009 1.033 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 N LIG 1 5.010 -0.751 0.088 0.00 0.00 -0.302 NA ATOM 34 C LIG 1 4.916 -2.195 0.321 0.00 0.00 +0.084 C ATOM 35 C LIG 1 6.089 -2.751 -0.470 0.00 0.00 +0.017 C ATOM 36 C LIG 1 7.093 -1.608 -0.550 0.00 0.00 +0.017 C ATOM 37 C LIG 1 6.441 -0.451 0.193 0.00 0.00 +0.084 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -3.627 2.108 0.135 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -3.639 4.034 -1.573 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -4.466 2.939 -0.882 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -5.607 3.623 -0.099 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -5.096 2.031 -1.952 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 8