REMARK Name = BDB062672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.971 0.552 1.067 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.300 0.573 -0.328 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.195 0.120 -0.088 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.925 -0.864 1.125 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.001 -0.096 1.982 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.528 -0.736 2.585 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.583 1.844 -1.116 0.00 0.00 -0.005 A ATOM 8 C LIG 1 1.030 1.748 -2.445 0.00 0.00 +0.145 A ATOM 9 F LIG 1 1.192 0.533 -2.994 0.00 0.00 -0.204 F ATOM 10 C LIG 1 1.324 2.885 -3.198 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 1.888 2.744 -4.818 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 1.175 4.149 -2.634 0.00 0.00 +0.023 A ATOM 13 C LIG 1 0.736 4.269 -1.316 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.445 3.127 -0.563 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -1.727 -0.559 -1.377 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.128 0.206 -2.491 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -2.074 1.544 -2.453 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -2.594 -0.370 -3.671 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -2.670 -1.750 -3.771 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -3.243 -2.478 -5.218 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -2.283 -2.546 -2.699 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.814 -1.956 -1.518 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.261 0.340 0.250 0.00 0.00 -0.281 N ATOM 24 H LIG 1 3.038 1.215 -0.217 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.299 -0.247 1.046 0.00 0.00 +0.235 C ATOM 26 O LIG 1 2.428 -1.281 1.698 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 5.310 0.655 -0.961 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.557 -0.126 -0.056 0.00 0.00 +0.076 A ATOM 29 C LIG 1 5.105 -1.296 0.471 0.00 0.00 +0.028 A ATOM 30 C LIG 1 6.396 -1.690 0.108 0.00 0.00 +0.017 A ATOM 31 C LIG 1 7.146 -0.917 -0.784 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.602 0.259 -1.319 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 5.327 2.513 -2.462 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.677 1.788 -1.424 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 8.512 -1.380 -1.133 0.00 0.00 +0.337 C ATOM 36 O LIG 1 9.054 -2.385 -0.715 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 9.137 -0.558 -1.995 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 10.009 -0.985 -2.131 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 -2.122 1.314 0.366 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 N LIG 1 -3.544 0.957 0.516 0.00 0.00 -0.310 NA ATOM 41 H LIG 1 -3.918 0.688 -0.396 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -4.324 2.094 1.000 0.00 0.00 +0.136 C BRANCH 42 43 ATOM 43 C LIG 1 -5.715 1.652 1.250 0.00 0.00 +0.049 A ATOM 44 N LIG 1 -6.018 0.469 1.878 0.00 0.00 -0.347 N ATOM 45 H LIG 1 -5.340 -0.214 2.190 0.00 0.00 +0.167 HD ATOM 46 C LIG 1 -7.376 0.374 1.956 0.00 0.00 +0.196 A ATOM 47 N LIG 1 -7.962 1.425 1.427 0.00 0.00 -0.244 NA ATOM 48 C LIG 1 -6.939 2.226 0.985 0.00 0.00 +0.134 A ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 49 ATOM 49 C LIG 1 -2.165 -1.341 1.912 0.00 0.00 +0.025 C BRANCH 49 50 ATOM 50 C LIG 1 -2.033 -2.592 2.833 0.00 0.00 -0.036 C ATOM 51 C LIG 1 -0.990 -2.414 3.945 0.00 0.00 +0.010 C ATOM 52 C LIG 1 -1.687 -3.849 2.018 0.00 0.00 +0.010 C ATOM 53 C LIG 1 -3.408 -2.819 3.501 0.00 0.00 +0.010 C ENDBRANCH 49 50 ENDBRANCH 4 49 TORSDOF 13