REMARK Name = BDB051226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.623 0.762 0.801 0.00 0.00 -0.339 N ATOM 2 C LIG 1 -2.470 1.834 0.573 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -3.599 1.330 -0.072 0.00 0.00 +0.011 A ATOM 4 C LIG 1 -4.626 2.224 -0.437 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -4.493 3.587 -0.150 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -3.360 4.081 0.493 0.00 0.00 +0.132 A ATOM 7 C LIG 1 -3.440 -0.086 -0.197 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -2.331 3.208 0.866 0.00 0.00 +0.072 A ATOM 9 C LIG 1 -2.186 -0.407 0.316 0.00 0.00 +0.028 A ATOM 10 C LIG 1 -1.471 -1.718 0.358 0.00 0.00 +0.064 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -4.410 -0.996 -0.801 0.00 0.00 +0.195 C ATOM 12 O LIG 1 -4.966 -0.741 -1.866 0.00 0.00 -0.287 OA BRANCH 11 13 ATOM 13 C LIG 1 -4.772 -2.256 -0.091 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -5.194 -3.356 -0.853 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -5.553 -4.551 -0.225 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -5.502 -4.644 1.165 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -5.942 -6.115 1.940 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -5.102 -3.551 1.933 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -4.742 -2.354 1.307 0.00 0.00 +0.013 A ENDBRANCH 11 13 ENDBRANCH 7 11 BRANCH 1 20 ATOM 20 C LIG 1 -0.339 0.856 1.502 0.00 0.00 +0.157 C BRANCH 20 23 ATOM 21 C LIG 1 3.156 0.173 0.119 0.00 0.00 +0.122 A ATOM 22 C LIG 1 2.010 0.156 0.924 0.00 0.00 +0.051 A ATOM 23 C LIG 1 0.858 0.883 0.579 0.00 0.00 -0.024 A ATOM 24 C LIG 1 0.888 1.657 -0.588 0.00 0.00 +0.005 A ATOM 25 C LIG 1 2.024 1.673 -1.397 0.00 0.00 +0.004 A ATOM 26 C LIG 1 3.154 0.931 -1.048 0.00 0.00 +0.046 A BRANCH 21 27 ATOM 27 O LIG 1 4.185 -0.595 0.589 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 5.427 -0.626 -0.149 0.00 0.00 +0.281 C BRANCH 28 29 ATOM 29 C LIG 1 6.504 -0.984 0.887 0.00 0.00 +0.346 C ATOM 30 O LIG 1 7.683 -1.180 0.630 0.00 0.00 -0.247 OA BRANCH 29 31 ATOM 31 O LIG 1 6.028 -1.055 2.157 0.00 0.00 -0.478 OA ATOM 32 H LIG 1 5.062 -0.878 2.147 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 5.352 -1.708 -1.238 0.00 0.00 +0.056 C BRANCH 33 35 ATOM 34 C LIG 1 7.516 -1.087 -2.473 0.00 0.00 +0.004 C ATOM 35 C LIG 1 6.017 -1.317 -2.563 0.00 0.00 +0.001 C ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 6 36 ATOM 36 O LIG 1 -3.382 5.433 0.698 0.00 0.00 -0.406 OA BRANCH 36 37 ATOM 37 C LIG 1 -2.255 6.028 1.317 0.00 0.00 +0.575 C ATOM 38 F LIG 1 -1.136 5.833 0.587 0.00 0.00 -0.133 F ATOM 39 F LIG 1 -2.068 5.540 2.563 0.00 0.00 -0.133 F ATOM 40 F LIG 1 -2.465 7.359 1.417 0.00 0.00 -0.133 F ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 12