REMARK Name = BDB062671 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.095 -1.410 -0.775 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.155 -0.254 -0.367 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.338 -0.811 -0.545 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -1.073 -2.297 -1.060 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.252 -2.200 -1.680 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.690 -3.093 -1.888 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.523 0.414 0.953 0.00 0.00 -0.005 A ATOM 8 C LIG 1 0.766 -0.306 2.132 0.00 0.00 +0.145 A ATOM 9 F LIG 1 0.670 -1.644 2.118 0.00 0.00 -0.204 F ATOM 10 C LIG 1 1.091 0.341 3.327 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 1.381 -0.567 4.760 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 1.181 1.730 3.369 0.00 0.00 +0.023 A ATOM 13 C LIG 1 0.941 2.467 2.211 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.618 1.816 1.017 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -2.182 -0.051 -1.631 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -3.389 -0.613 -2.104 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -3.823 -1.785 -1.613 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -4.196 0.018 -3.049 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -3.824 1.262 -3.534 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -4.810 2.064 -4.693 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -2.668 1.877 -3.064 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.863 1.232 -2.114 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.174 -0.108 -0.756 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.915 0.054 0.212 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.378 -0.944 -1.520 0.00 0.00 +0.235 C ATOM 26 O LIG 1 2.656 -1.334 -2.652 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 4.975 1.361 -0.139 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.355 0.569 -1.133 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.912 0.505 -2.412 0.00 0.00 +0.028 A ATOM 30 C LIG 1 6.061 1.238 -2.717 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.643 2.050 -1.744 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.116 2.106 -0.449 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 5.069 1.933 2.179 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.360 1.345 1.092 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 7.828 2.853 -2.110 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.792 2.401 -2.702 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.688 4.149 -1.767 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 6.789 4.396 -1.480 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 -2.203 -0.765 0.766 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 N LIG 1 -2.508 0.598 1.226 0.00 0.00 -0.311 NA ATOM 41 H LIG 1 -3.084 1.074 0.533 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.225 0.592 2.496 0.00 0.00 +0.119 C BRANCH 42 43 ATOM 43 C LIG 1 -3.485 2.009 2.862 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -4.490 2.845 2.409 0.00 0.00 +0.112 A ATOM 45 N LIG 1 -4.298 4.046 3.027 0.00 0.00 -0.274 N ATOM 46 C LIG 1 -5.090 5.241 2.867 0.00 0.00 +0.172 C ATOM 47 N LIG 1 -3.241 4.056 3.860 0.00 0.00 -0.180 NA ATOM 48 C LIG 1 -2.748 2.820 3.755 0.00 0.00 +0.139 A ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 49 ATOM 49 C LIG 1 -1.150 -3.445 -0.017 0.00 0.00 +0.025 C BRANCH 49 50 ATOM 50 C LIG 1 -1.429 -4.886 -0.552 0.00 0.00 -0.036 C ATOM 51 C LIG 1 -1.291 -5.865 0.634 0.00 0.00 +0.010 C ATOM 52 C LIG 1 -2.871 -4.993 -1.088 0.00 0.00 +0.010 C ATOM 53 C LIG 1 -0.460 -5.331 -1.657 0.00 0.00 +0.010 C ENDBRANCH 49 50 ENDBRANCH 4 49 TORSDOF 13