REMARK Name = BDB019872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.238 -0.680 0.848 0.00 0.00 -0.023 A ATOM 2 C LIG 1 2.423 -1.964 0.327 0.00 0.00 +0.033 A ATOM 3 C LIG 1 1.323 -2.809 0.177 0.00 0.00 +0.073 A ATOM 4 N LIG 1 0.071 -2.447 0.532 0.00 0.00 -0.242 NA ATOM 5 C LIG 1 -0.098 -1.198 1.027 0.00 0.00 +0.126 A ATOM 6 C LIG 1 0.946 -0.302 1.220 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.441 -4.161 -0.387 0.00 0.00 +0.012 A ATOM 8 C LIG 1 1.760 -4.398 -1.746 0.00 0.00 +0.067 A ATOM 9 C LIG 1 1.868 -5.726 -2.206 0.00 0.00 +0.051 A ATOM 10 C LIG 1 1.643 -6.791 -1.344 0.00 0.00 +0.124 A ATOM 11 F LIG 1 1.748 -8.044 -1.804 0.00 0.00 -0.205 F ATOM 12 C LIG 1 1.305 -6.574 -0.018 0.00 0.00 +0.039 A ATOM 13 C LIG 1 1.201 -5.266 0.456 0.00 0.00 +0.013 A BRANCH 8 14 ATOM 14 C LIG 1 1.986 -3.264 -2.718 0.00 0.00 +0.418 C ATOM 15 F LIG 1 3.155 -2.604 -2.475 0.00 0.00 -0.166 F ATOM 16 F LIG 1 1.009 -2.318 -2.698 0.00 0.00 -0.166 F ATOM 17 F LIG 1 2.070 -3.675 -4.016 0.00 0.00 -0.166 F ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 5 18 ATOM 18 C LIG 1 -1.503 -0.785 1.346 0.00 0.00 +0.263 C ATOM 19 N LIG 1 -1.824 0.523 1.022 0.00 0.00 -0.303 N ATOM 20 H LIG 1 -1.166 1.069 0.478 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -2.298 -1.566 1.855 0.00 0.00 -0.269 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.141 1.095 1.278 0.00 0.00 +0.114 C BRANCH 22 23 ATOM 23 C LIG 1 -3.377 2.218 0.274 0.00 0.00 -0.025 A ATOM 24 C LIG 1 -2.637 3.414 0.318 0.00 0.00 +0.027 A ATOM 25 C LIG 1 -2.854 4.426 -0.625 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 -1.901 5.862 -0.495 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 -3.811 4.250 -1.629 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 -4.127 5.452 -2.829 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 -4.545 3.063 -1.685 0.00 0.00 +0.022 A ATOM 30 C LIG 1 -4.328 2.054 -0.743 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 -3.276 1.604 2.717 0.00 0.00 +0.147 C BRANCH 31 32 ATOM 32 C LIG 1 -3.666 0.488 3.635 0.00 0.00 +0.307 C ATOM 33 O LIG 1 -4.772 -0.022 3.708 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -2.652 0.069 4.415 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -3.009 -0.743 4.834 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 5 18 BRANCH 1 36 ATOM 36 C LIG 1 3.384 0.302 0.943 0.00 0.00 +0.160 C BRANCH 36 42 ATOM 37 C LIG 1 1.608 4.256 -1.440 0.00 0.00 +0.152 C ATOM 38 N LIG 1 2.396 3.087 -1.136 0.00 0.00 -0.320 N ATOM 39 C LIG 1 2.502 2.541 0.145 0.00 0.00 +0.204 A ATOM 40 N LIG 1 2.003 3.036 1.220 0.00 0.00 -0.268 NA ATOM 41 H LIG 1 2.271 2.468 2.022 0.00 0.00 +0.190 HD ATOM 42 N LIG 1 3.232 1.356 -0.042 0.00 0.00 -0.313 N ATOM 43 C LIG 1 3.502 1.198 -1.402 0.00 0.00 +0.107 A ATOM 44 C LIG 1 2.993 2.247 -2.062 0.00 0.00 +0.106 A ENDBRANCH 36 42 ENDBRANCH 1 36 TORSDOF 10