REMARK Name = BDB034558 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.024 -1.012 1.335 0.00 0.00 +0.079 C ATOM 2 N LIG 1 -2.841 -0.063 0.535 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -4.094 -0.799 0.176 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -3.900 -2.265 0.606 0.00 0.00 +0.193 C ATOM 5 C LIG 1 -2.387 -2.381 0.762 0.00 0.00 +0.068 C ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -2.263 0.626 -0.526 0.00 0.00 +0.143 A ATOM 7 N LIG 1 -1.709 -0.022 -1.515 0.00 0.00 -0.156 NA ATOM 8 N LIG 1 -1.140 0.712 -2.511 0.00 0.00 -0.241 N ATOM 9 H LIG 1 -0.718 0.194 -3.272 0.00 0.00 +0.192 HD ATOM 10 C LIG 1 -1.073 2.081 -2.568 0.00 0.00 +0.277 A ATOM 11 O LIG 1 -0.520 2.659 -3.498 0.00 0.00 -0.266 OA ATOM 12 C LIG 1 -1.719 2.797 -1.463 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -2.322 2.103 -0.491 0.00 0.00 +0.063 A BRANCH 12 14 ATOM 14 C LIG 1 -1.638 4.269 -1.528 0.00 0.00 +0.423 C ATOM 15 F LIG 1 -0.363 4.740 -1.523 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -2.265 4.861 -0.470 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -2.251 4.770 -2.636 0.00 0.00 -0.166 F ENDBRANCH 12 14 ENDBRANCH 2 6 BRANCH 1 18 ATOM 18 C LIG 1 -0.509 -0.764 1.363 0.00 0.00 +0.032 C BRANCH 18 19 ATOM 19 C LIG 1 -0.115 0.489 2.153 0.00 0.00 +0.098 C BRANCH 19 21 ATOM 20 O LIG 1 0.055 2.671 1.208 0.00 0.00 -0.276 OA ATOM 21 C LIG 1 0.574 1.556 1.319 0.00 0.00 +0.216 C ATOM 22 N LIG 1 1.778 1.248 0.707 0.00 0.00 -0.298 N ATOM 23 C LIG 1 2.594 0.061 1.002 0.00 0.00 +0.126 C ATOM 24 C LIG 1 4.097 0.293 0.767 0.00 0.00 +0.127 C ATOM 25 N LIG 1 4.337 0.752 -0.597 0.00 0.00 -0.297 N ATOM 26 C LIG 1 3.343 1.628 -1.226 0.00 0.00 +0.127 C ATOM 27 C LIG 1 2.385 2.241 -0.188 0.00 0.00 +0.126 C BRANCH 25 28 ATOM 28 C LIG 1 5.639 0.795 -1.048 0.00 0.00 +0.218 A ATOM 29 N LIG 1 6.613 0.292 -0.268 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 7.878 0.322 -0.735 0.00 0.00 +0.128 A ATOM 31 C LIG 1 8.224 0.825 -1.964 0.00 0.00 +0.091 A ATOM 32 C LIG 1 7.175 1.326 -2.691 0.00 0.00 +0.128 A ATOM 33 N LIG 1 5.896 1.317 -2.259 0.00 0.00 -0.222 NA BRANCH 31 34 ATOM 34 C LIG 1 9.627 0.866 -2.438 0.00 0.00 +0.420 C ATOM 35 F LIG 1 9.734 0.829 -3.794 0.00 0.00 -0.166 F ATOM 36 F LIG 1 10.375 -0.175 -1.979 0.00 0.00 -0.166 F ATOM 37 F LIG 1 10.278 1.994 -2.042 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 4 38 ATOM 38 O LIG 1 -4.479 -2.518 1.896 0.00 0.00 -0.484 OA BRANCH 38 39 ATOM 39 C LIG 1 -5.751 -3.016 1.938 0.00 0.00 +0.156 A ATOM 40 C LIG 1 -6.721 -2.926 0.933 0.00 0.00 +0.168 A ATOM 41 F LIG 1 -6.468 -2.299 -0.226 0.00 0.00 -0.202 F ATOM 42 C LIG 1 -7.987 -3.479 1.106 0.00 0.00 +0.080 A ATOM 43 C LIG 1 -8.287 -4.122 2.298 0.00 0.00 +0.126 A ATOM 44 F LIG 1 -9.499 -4.664 2.469 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -7.348 -4.212 3.319 0.00 0.00 +0.042 A ATOM 46 C LIG 1 -6.081 -3.652 3.140 0.00 0.00 +0.051 A ENDBRANCH 38 39 ENDBRANCH 4 38 TORSDOF 9