REMARK Name = BDB050404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.198 0.740 2.037 0.00 0.00 +0.112 A ATOM 2 C LIG 1 -1.263 -0.080 1.687 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -1.588 -0.886 2.828 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -0.727 -0.502 3.857 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.753 -1.076 5.136 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.709 -2.063 5.379 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.615 -2.445 4.397 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -1.781 -2.800 6.934 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -2.574 -1.852 3.129 0.00 0.00 +0.012 A ATOM 10 N LIG 1 0.055 0.514 3.370 0.00 0.00 -0.350 N ATOM 11 H LIG 1 0.750 1.019 3.906 0.00 0.00 +0.166 HD ENDROOT BRANCH 1 13 ATOM 12 O LIG 1 0.694 2.856 1.720 0.00 0.00 -0.268 OA ATOM 13 C LIG 1 0.592 1.704 1.303 0.00 0.00 +0.264 C ATOM 14 N LIG 1 1.247 1.287 0.145 0.00 0.00 -0.296 N ATOM 15 C LIG 1 1.998 2.261 -0.633 0.00 0.00 +0.109 C ATOM 16 C LIG 1 3.499 1.992 -0.560 0.00 0.00 +0.038 C ATOM 17 C LIG 1 3.839 0.483 -0.623 0.00 0.00 +0.060 C ATOM 18 C LIG 1 2.645 -0.337 -1.141 0.00 0.00 +0.038 C ATOM 19 C LIG 1 1.426 -0.115 -0.239 0.00 0.00 +0.109 C BRANCH 17 20 ATOM 20 N LIG 1 5.116 0.274 -1.325 0.00 0.00 -0.295 NA ATOM 21 C LIG 1 5.093 0.471 -2.788 0.00 0.00 +0.113 C ATOM 22 C LIG 1 5.246 -0.834 -3.586 0.00 0.00 +0.175 C ATOM 23 O LIG 1 6.452 -1.546 -3.283 0.00 0.00 -0.377 OA ATOM 24 C LIG 1 6.913 -1.332 -1.942 0.00 0.00 +0.175 C ATOM 25 C LIG 1 5.777 -0.996 -0.966 0.00 0.00 +0.113 C ENDBRANCH 17 20 ENDBRANCH 1 13 BRANCH 2 26 ATOM 26 C LIG 1 -1.975 -0.088 0.285 0.00 0.00 +0.079 A ATOM 27 N LIG 1 -2.258 1.013 -0.504 0.00 0.00 -0.325 N ATOM 28 C LIG 1 -2.828 0.559 -1.663 0.00 0.00 +0.200 A ATOM 29 N LIG 1 -2.990 -0.740 -1.647 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -2.469 -1.164 -0.444 0.00 0.00 +0.097 A BRANCH 30 31 ATOM 31 C LIG 1 -2.390 -2.586 -0.156 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -1.212 -3.187 0.313 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -1.172 -4.560 0.566 0.00 0.00 +0.039 A ATOM 34 C LIG 1 -2.302 -5.335 0.334 0.00 0.00 +0.123 A ATOM 35 F LIG 1 -2.261 -6.651 0.576 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -3.471 -4.764 -0.154 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -3.512 -3.392 -0.406 0.00 0.00 +0.013 A ENDBRANCH 30 31 BRANCH 27 38 ATOM 38 C LIG 1 -2.156 2.423 -0.142 0.00 0.00 +0.158 C BRANCH 38 39 ATOM 39 C LIG 1 -3.430 3.195 -0.405 0.00 0.00 -0.028 A ATOM 40 C LIG 1 -3.461 4.219 -1.364 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -4.638 4.936 -1.595 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -5.788 4.636 -0.868 0.00 0.00 +0.041 A ATOM 43 CL LIG 1 -7.234 5.524 -1.150 0.00 0.00 -0.084 Cl ATOM 44 C LIG 1 -5.773 3.625 0.089 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -4.598 2.908 0.322 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 27 38 ENDBRANCH 2 26 TORSDOF 6