REMARK Name = BDB019699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.567 0.589 0.272 0.00 0.00 +0.076 A ATOM 2 N LIG 1 -0.375 0.526 -0.364 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -0.230 -0.443 -1.310 0.00 0.00 +0.126 A ATOM 4 C LIG 1 -1.230 -1.332 -1.675 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -2.464 -1.249 -1.025 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -2.625 -0.271 -0.034 0.00 0.00 +0.034 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -0.912 1.608 2.475 0.00 0.00 +0.132 A ATOM 8 C LIG 1 -1.688 1.630 1.298 0.00 0.00 +0.042 A ATOM 9 C LIG 1 -2.589 2.699 1.119 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -2.716 3.698 2.087 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -1.951 3.634 3.245 0.00 0.00 +0.127 A ATOM 12 F LIG 1 -2.086 4.587 4.177 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -1.053 2.596 3.453 0.00 0.00 +0.084 A BRANCH 7 15 ATOM 14 C LIG 1 1.297 0.967 2.700 0.00 0.00 +0.277 C ATOM 15 O LIG 1 -0.068 0.548 2.700 0.00 0.00 -0.494 OA ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 3 16 ATOM 16 C LIG 1 1.117 -0.518 -1.960 0.00 0.00 +0.263 C ATOM 17 N LIG 1 2.045 0.346 -1.425 0.00 0.00 -0.306 N ATOM 18 H LIG 1 1.695 1.007 -0.734 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 1.348 -1.288 -2.885 0.00 0.00 -0.269 OA BRANCH 17 20 ATOM 20 C LIG 1 3.380 0.459 -1.946 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 4.219 1.353 -1.072 0.00 0.00 -0.029 A ATOM 22 C LIG 1 4.610 2.626 -1.514 0.00 0.00 +0.026 A ATOM 23 C LIG 1 5.373 3.461 -0.692 0.00 0.00 +0.060 A ATOM 24 CL LIG 1 5.819 5.010 -1.316 0.00 0.00 -0.082 Cl ATOM 25 C LIG 1 5.744 3.034 0.587 0.00 0.00 +0.059 A ATOM 26 CL LIG 1 6.681 4.013 1.659 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 5.354 1.770 1.036 0.00 0.00 +0.022 A ATOM 28 C LIG 1 4.597 0.935 0.212 0.00 0.00 +0.007 A ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 3 16 BRANCH 5 29 ATOM 29 C LIG 1 -3.585 -2.199 -1.360 0.00 0.00 +0.158 C BRANCH 29 30 ATOM 30 N LIG 1 -3.358 -3.524 -0.805 0.00 0.00 -0.330 N ATOM 31 C LIG 1 -3.104 -4.687 -1.498 0.00 0.00 +0.107 A ATOM 32 C LIG 1 -2.956 -4.772 -2.973 0.00 0.00 +0.086 C ATOM 33 N LIG 1 -3.002 -5.705 -0.666 0.00 0.00 -0.241 NA ATOM 34 C LIG 1 -3.197 -5.193 0.588 0.00 0.00 +0.130 A ATOM 35 C LIG 1 -3.437 -3.843 0.526 0.00 0.00 +0.107 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 7