REMARK Name = BDB064318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.635 0.472 0.599 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.602 1.228 1.118 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.502 0.054 1.591 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.927 0.444 1.872 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -3.130 0.448 3.256 0.00 0.00 +0.032 A ATOM 6 C LIG 1 -4.335 0.852 3.800 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.366 1.198 2.927 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.181 1.161 1.537 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.890 1.683 3.565 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -1.965 0.125 3.994 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -2.184 -0.448 4.807 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -3.947 0.789 0.999 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.110 -0.526 2.984 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -1.302 -0.925 0.410 0.00 0.00 +0.068 C ATOM 15 N LIG 1 0.150 -0.864 0.114 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 0.255 -0.902 -0.904 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.365 2.376 2.084 0.00 0.00 -0.005 A ATOM 18 C LIG 1 -1.245 3.473 2.058 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -2.266 3.473 1.183 0.00 0.00 -0.204 F ATOM 20 C LIG 1 -1.080 4.562 2.913 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 -2.166 5.896 2.855 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 -0.024 4.580 3.819 0.00 0.00 +0.023 A ATOM 23 C LIG 1 0.856 3.501 3.870 0.00 0.00 +0.002 A ATOM 24 C LIG 1 0.688 2.410 3.010 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 2.330 0.367 -1.117 0.00 0.00 -0.281 N ATOM 26 H LIG 1 2.355 -0.598 -0.792 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.403 1.204 -0.520 0.00 0.00 +0.235 C ATOM 28 O LIG 1 1.209 2.383 -0.792 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 4.008 -0.425 -2.644 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.238 0.653 -2.157 0.00 0.00 +0.076 A ATOM 31 C LIG 1 3.403 1.924 -2.707 0.00 0.00 +0.028 A ATOM 32 C LIG 1 4.329 2.131 -3.735 0.00 0.00 +0.017 A ATOM 33 C LIG 1 5.092 1.066 -4.219 0.00 0.00 +0.062 A ATOM 34 C LIG 1 4.931 -0.213 -3.671 0.00 0.00 +0.062 A BRANCH 29 36 ATOM 35 C LIG 1 4.450 -2.771 -2.568 0.00 0.00 +0.277 C ATOM 36 O LIG 1 3.767 -1.639 -2.040 0.00 0.00 -0.493 OA ENDBRANCH 29 36 BRANCH 33 37 ATOM 37 C LIG 1 6.077 1.239 -5.314 0.00 0.00 +0.337 C ATOM 38 O LIG 1 6.716 0.346 -5.838 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 6.213 2.518 -5.699 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 6.892 2.487 -6.407 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 14 41 ATOM 41 C LIG 1 -1.776 -2.374 0.637 0.00 0.00 +0.025 C BRANCH 41 42 ATOM 42 C LIG 1 -2.066 -3.246 -0.621 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -2.458 -4.657 -0.134 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -3.249 -2.673 -1.422 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -0.849 -3.379 -1.548 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 14 41 TORSDOF 8