REMARK Name = BDB009670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.478 0.392 0.632 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -0.343 -0.730 0.104 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.859 -0.681 0.457 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.132 0.256 1.637 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.559 1.664 1.395 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.805 2.479 2.687 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.049 1.563 1.171 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.686 2.520 1.437 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.173 -0.953 -1.400 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.279 0.095 -2.328 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.150 -0.145 -3.699 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.073 -1.440 -4.158 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.228 -1.735 -5.845 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.166 -2.497 -3.258 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.041 -2.255 -1.888 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.437 -2.075 0.702 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.318 -2.635 -0.238 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.840 -3.915 -0.043 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.914 -4.584 -1.210 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.495 -4.655 1.083 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.619 -4.113 2.022 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.092 -2.834 1.833 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.972 0.340 0.565 0.00 0.00 +0.082 C BRANCH 23 25 ATOM 24 C LIG 1 2.459 -1.664 2.071 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.614 -1.061 0.679 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.486 1.112 -0.676 0.00 0.00 +0.096 C BRANCH 26 27 ATOM 27 C LIG 1 3.627 2.105 -0.370 0.00 0.00 +0.265 C BRANCH 27 28 ATOM 28 C LIG 1 4.219 2.623 -1.724 0.00 0.00 +0.444 C ATOM 29 F LIG 1 3.302 3.295 -2.457 0.00 0.00 -0.165 F ATOM 30 F LIG 1 5.268 3.454 -1.508 0.00 0.00 -0.165 F ATOM 31 F LIG 1 4.678 1.602 -2.489 0.00 0.00 -0.165 F ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 O LIG 1 3.154 3.201 0.418 0.00 0.00 -0.358 OA ATOM 33 H LIG 1 2.313 2.951 0.858 0.00 0.00 +0.213 HD ENDBRANCH 27 32 BRANCH 27 34 ATOM 34 O LIG 1 4.619 1.451 0.425 0.00 0.00 -0.358 OA ATOM 35 H LIG 1 5.363 2.081 0.467 0.00 0.00 +0.213 HD ENDBRANCH 27 34 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.241 2.373 0.208 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -1.645 3.719 -0.119 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -1.977 4.789 0.360 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -0.661 3.636 -1.034 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -0.315 4.554 -1.093 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12