REMARK Name = BDB044797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.694 -1.298 0.920 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.546 -0.369 1.014 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -0.922 -0.047 -0.462 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.384 0.052 -0.861 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -2.659 1.343 -1.317 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.909 1.752 -1.738 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.932 0.810 -1.692 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.692 -0.494 -1.235 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.516 1.250 -2.202 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -1.519 2.122 -1.268 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -1.459 3.095 -1.532 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.413 -0.878 -0.815 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -0.439 1.415 -0.768 0.00 0.00 +0.230 C ATOM 14 O LIG 1 0.681 1.885 -0.627 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.123 -1.062 -1.276 0.00 0.00 +0.038 C ATOM 16 C LIG 1 0.291 -0.766 -2.748 0.00 0.00 +0.023 C ATOM 17 C LIG 1 0.260 -2.282 -3.033 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -0.648 -2.445 -1.794 0.00 0.00 +0.023 C ATOM 19 N LIG 1 1.112 -1.331 -0.505 0.00 0.00 -0.298 NA ATOM 20 H LIG 1 1.625 -2.191 -0.701 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 21 ATOM 21 C LIG 1 -1.675 -0.871 1.904 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -2.475 0.080 2.565 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -2.213 1.385 2.385 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -3.538 -0.304 3.382 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -4.508 0.877 4.176 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -3.828 -1.654 3.555 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -3.056 -2.614 2.901 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.992 -2.227 2.079 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 1 30 ATOM 29 O LIG 1 2.030 -1.124 2.938 0.00 0.00 -0.274 OA ATOM 30 C LIG 1 1.846 -0.755 1.782 0.00 0.00 +0.231 C ATOM 31 N LIG 1 2.575 0.228 1.160 0.00 0.00 -0.314 N ATOM 32 H LIG 1 2.479 0.264 0.143 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 3.697 0.906 1.759 0.00 0.00 +0.107 C BRANCH 33 34 ATOM 34 C LIG 1 3.850 2.321 1.202 0.00 0.00 +0.052 C BRANCH 34 35 ATOM 35 C LIG 1 4.238 2.408 -0.279 0.00 0.00 +0.141 C BRANCH 35 36 ATOM 36 O LIG 1 3.309 1.708 -1.118 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 2.408 2.055 -0.922 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 5.632 1.843 -0.571 0.00 0.00 +0.187 C BRANCH 38 39 ATOM 39 O LIG 1 5.929 2.025 -1.956 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 5.112 1.749 -2.420 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 1 30 TORSDOF 8