REMARK Name = BDB007389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.988 -0.665 -0.525 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -2.205 0.406 0.556 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -3.647 0.933 0.251 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -4.729 0.645 1.281 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -5.225 1.851 1.778 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -6.210 1.917 2.740 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.716 0.706 3.210 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -6.241 -0.522 2.717 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.947 0.711 4.414 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.586 2.916 1.168 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.745 3.894 1.363 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -5.239 -0.559 1.741 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.627 2.489 0.257 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.915 3.232 -0.397 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -4.022 0.322 -1.130 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -2.726 -0.095 -1.673 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -2.796 -0.791 -2.415 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -1.935 0.008 2.003 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.761 1.023 2.961 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.804 2.303 2.562 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.536 0.730 4.306 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.342 1.993 5.458 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.463 -0.595 4.723 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.615 -1.619 3.791 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.851 -1.322 2.443 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 0.466 -0.734 -0.072 0.00 0.00 -0.311 N ATOM 27 H LIG 1 0.289 -0.088 0.686 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 -0.544 -0.984 -0.976 0.00 0.00 +0.231 C ATOM 29 O LIG 1 -0.327 -1.529 -2.060 0.00 0.00 -0.274 OA BRANCH 26 33 ATOM 30 C LIG 1 4.741 -0.310 -0.151 0.00 0.00 +0.177 C ATOM 31 C LIG 1 4.133 -1.537 0.531 0.00 0.00 +0.046 C ATOM 32 C LIG 1 2.655 -1.333 0.847 0.00 0.00 +0.026 C ATOM 33 C LIG 1 1.863 -0.965 -0.412 0.00 0.00 +0.073 C ATOM 34 C LIG 1 2.466 0.268 -1.099 0.00 0.00 +0.026 C ATOM 35 C LIG 1 3.948 0.070 -1.405 0.00 0.00 +0.046 C BRANCH 30 36 ATOM 36 O LIG 1 6.088 -0.650 -0.522 0.00 0.00 -0.460 OA BRANCH 36 37 ATOM 37 C LIG 1 6.982 0.378 -0.552 0.00 0.00 +0.325 C ATOM 38 O LIG 1 6.718 1.549 -0.302 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 C LIG 1 8.376 -0.126 -0.979 0.00 0.00 +0.163 C BRANCH 39 41 ATOM 40 C LIG 1 10.189 -1.873 -0.598 0.00 0.00 +0.009 C ATOM 41 C LIG 1 8.896 -1.252 -0.054 0.00 0.00 +0.010 C ATOM 42 C LIG 1 9.109 -0.801 1.395 0.00 0.00 +0.009 C ENDBRANCH 39 41 BRANCH 39 43 ATOM 43 N LIG 1 9.325 1.012 -1.064 0.00 0.00 -0.318 NA ATOM 44 H LIG 1 9.338 1.485 -0.157 0.00 0.00 +0.119 HD ATOM 45 H LIG 1 8.918 1.712 -1.691 0.00 0.00 +0.119 HD ENDBRANCH 39 43 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 30 36 ENDBRANCH 26 33 ENDBRANCH 1 28 BRANCH 15 46 ATOM 46 C LIG 1 -4.808 1.244 -2.085 0.00 0.00 +0.026 C BRANCH 46 47 ATOM 47 C LIG 1 -5.619 0.577 -3.236 0.00 0.00 -0.036 C ATOM 48 C LIG 1 -4.750 -0.289 -4.158 0.00 0.00 +0.010 C ATOM 49 C LIG 1 -6.764 -0.284 -2.670 0.00 0.00 +0.010 C ATOM 50 C LIG 1 -6.244 1.706 -4.084 0.00 0.00 +0.010 C ENDBRANCH 46 47 ENDBRANCH 15 46 TORSDOF 10