REMARK Name = BDB062676 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.231 -1.196 1.292 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.295 -0.004 1.040 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -0.698 -0.519 -0.082 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.653 -2.101 0.155 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.341 -2.369 1.215 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.912 -3.174 0.927 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.320 0.518 2.348 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -0.323 1.901 2.597 0.00 0.00 +0.145 A ATOM 9 F LIG 1 0.203 2.726 1.676 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -0.880 2.435 3.760 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -0.881 4.136 4.028 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -1.445 1.591 4.710 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -1.450 0.214 4.489 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.892 -0.317 3.321 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -0.224 -0.224 -1.549 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -0.794 -0.934 -2.628 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -1.747 -1.850 -2.401 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -0.421 -0.721 -3.953 0.00 0.00 +0.058 A ATOM 19 C LIG 1 0.532 0.243 -4.241 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 1.009 0.521 -5.869 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 1.088 0.999 -3.217 0.00 0.00 +0.020 A ATOM 22 C LIG 1 0.702 0.779 -1.887 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.231 -0.222 0.278 0.00 0.00 -0.281 N ATOM 24 H LIG 1 3.097 0.487 0.995 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.387 -1.315 0.265 0.00 0.00 +0.235 C ATOM 26 O LIG 1 2.515 -2.315 -0.439 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 5.014 1.263 -0.345 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.312 0.061 -0.585 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.690 -0.760 -1.647 0.00 0.00 +0.028 A ATOM 30 C LIG 1 5.767 -0.401 -2.462 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.470 0.784 -2.223 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.090 1.619 -1.163 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 5.212 3.239 0.984 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.548 2.009 0.715 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 7.607 1.116 -3.116 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.011 0.437 -4.040 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.186 2.290 -2.808 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.908 2.371 -3.468 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -2.130 0.115 0.036 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 N LIG 1 -2.172 1.568 -0.217 0.00 0.00 -0.312 NA ATOM 41 H LIG 1 -1.395 2.034 0.249 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.432 2.194 0.212 0.00 0.00 +0.058 C ATOM 43 C LIG 1 -3.278 3.721 0.121 0.00 0.00 +0.047 C ATOM 44 C LIG 1 -4.626 4.430 0.033 0.00 0.00 +0.161 C ATOM 45 O LIG 1 -5.645 3.642 0.637 0.00 0.00 -0.380 OA ATOM 46 C LIG 1 -5.912 2.449 -0.104 0.00 0.00 +0.161 C ATOM 47 C LIG 1 -4.644 1.758 -0.611 0.00 0.00 +0.047 C ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 48 ATOM 48 C LIG 1 -2.003 -2.773 0.506 0.00 0.00 +0.025 C BRANCH 48 49 ATOM 49 C LIG 1 -2.067 -4.330 0.613 0.00 0.00 -0.036 C ATOM 50 C LIG 1 -1.381 -4.863 1.882 0.00 0.00 +0.010 C ATOM 51 C LIG 1 -1.455 -5.009 -0.622 0.00 0.00 +0.010 C ATOM 52 C LIG 1 -3.559 -4.726 0.692 0.00 0.00 +0.010 C ENDBRANCH 48 49 ENDBRANCH 4 48 TORSDOF 12