REMARK Name = BDB050400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.067 0.279 1.160 0.00 0.00 +0.135 A ATOM 2 C LIG 1 -3.301 -0.346 1.064 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -3.514 -1.112 2.252 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -2.383 -0.945 3.050 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -2.240 -1.545 4.307 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.279 -2.367 4.748 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.404 -2.596 3.962 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -3.153 -3.130 6.288 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -4.526 -1.984 2.708 0.00 0.00 +0.012 A ATOM 10 N LIG 1 -1.518 -0.136 2.355 0.00 0.00 -0.348 N ATOM 11 H LIG 1 -0.614 0.171 2.689 0.00 0.00 +0.166 HD ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -4.292 -0.206 -0.136 0.00 0.00 +0.080 A ATOM 13 N LIG 1 -5.626 0.132 -0.060 0.00 0.00 -0.325 N ATOM 14 C LIG 1 -6.115 0.176 -1.339 0.00 0.00 +0.200 A ATOM 15 N LIG 1 -5.185 -0.084 -2.225 0.00 0.00 -0.235 NA ATOM 16 C LIG 1 -4.038 -0.318 -1.494 0.00 0.00 +0.097 A BRANCH 16 17 ATOM 17 C LIG 1 -2.804 -0.722 -2.146 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -2.391 -0.050 -3.307 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -1.220 -0.429 -3.967 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -0.469 -1.487 -3.472 0.00 0.00 +0.123 A ATOM 21 F LIG 1 0.659 -1.847 -4.098 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -0.868 -2.178 -2.334 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -2.039 -1.799 -1.673 0.00 0.00 +0.013 A ENDBRANCH 16 17 BRANCH 13 24 ATOM 24 C LIG 1 -6.379 0.601 1.098 0.00 0.00 +0.158 C BRANCH 24 25 ATOM 25 C LIG 1 -5.714 1.741 1.837 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -5.229 2.872 1.157 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -4.603 3.907 1.855 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.470 3.829 3.238 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -3.686 5.097 4.096 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -4.965 2.728 3.932 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -5.590 1.691 3.235 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 2 12 BRANCH 1 32 ATOM 32 C LIG 1 -1.430 1.265 0.317 0.00 0.00 +0.356 C ATOM 33 O LIG 1 -1.960 1.928 -0.563 0.00 0.00 -0.243 OA BRANCH 32 34 ATOM 34 O LIG 1 -0.121 1.383 0.692 0.00 0.00 -0.460 OA BRANCH 34 35 ATOM 35 C LIG 1 0.653 2.338 -0.049 0.00 0.00 +0.232 C BRANCH 35 36 ATOM 36 C LIG 1 1.167 1.745 -1.359 0.00 0.00 +0.041 C BRANCH 36 37 ATOM 37 C LIG 1 1.918 0.418 -1.204 0.00 0.00 +0.003 C BRANCH 37 38 ATOM 38 C LIG 1 3.166 0.468 -0.318 0.00 0.00 +0.000 C BRANCH 38 39 ATOM 39 C LIG 1 4.243 1.467 -0.750 0.00 0.00 +0.000 C BRANCH 39 40 ATOM 40 C LIG 1 4.777 1.290 -2.176 0.00 0.00 +0.000 C BRANCH 40 41 ATOM 41 C LIG 1 5.350 -0.092 -2.505 0.00 0.00 +0.000 C BRANCH 41 42 ATOM 42 C LIG 1 6.536 -0.485 -1.623 0.00 0.00 +0.009 C BRANCH 42 43 ATOM 43 C LIG 1 7.137 -1.817 -2.066 0.00 0.00 +0.097 C BRANCH 43 46 ATOM 44 N LIG 1 8.874 -3.438 -1.606 0.00 0.00 -0.254 N ATOM 45 H LIG 1 8.422 -4.007 -2.319 0.00 0.00 +0.169 HD ATOM 46 C LIG 1 8.306 -2.237 -1.196 0.00 0.00 +0.226 C ATOM 47 O LIG 1 8.715 -1.597 -0.231 0.00 0.00 -0.275 OA BRANCH 44 48 ATOM 48 N LIG 1 9.916 -4.006 -0.843 0.00 0.00 -0.254 NA ATOM 49 H LIG 1 9.747 -3.740 0.137 0.00 0.00 +0.140 HD ATOM 50 H LIG 1 10.774 -3.495 -1.074 0.00 0.00 +0.140 HD ENDBRANCH 44 48 ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 1 32 TORSDOF 17