REMARK Name = BDB029156 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.512 1.165 -2.163 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.959 1.719 -0.995 0.00 0.00 +0.149 A ATOM 3 C LIG 1 4.091 1.046 -0.605 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.744 1.462 0.615 0.00 0.00 +0.264 A ATOM 5 N LIG 1 4.082 2.510 1.276 0.00 0.00 -0.292 N ATOM 6 C LIG 1 2.920 3.120 0.751 0.00 0.00 +0.219 A ATOM 7 C LIG 1 4.690 2.981 2.514 0.00 0.00 +0.154 C ATOM 8 O LIG 1 5.776 0.937 1.018 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.356 0.041 -1.575 0.00 0.00 +0.014 A ATOM 10 N LIG 1 2.345 2.737 -0.363 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 3.360 0.148 -2.534 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.398 -0.969 -1.640 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.648 -1.797 -0.540 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.645 -2.785 -0.603 0.00 0.00 +0.080 A ATOM 15 C LIG 1 7.394 -2.945 -1.771 0.00 0.00 +0.147 A ATOM 16 C LIG 1 7.147 -2.110 -2.865 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 8.057 -2.289 -4.323 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 6.156 -1.129 -2.806 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 6.895 -3.622 0.593 0.00 0.00 +0.245 C ATOM 20 O LIG 1 8.013 -3.820 1.044 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 5.785 -4.163 1.185 0.00 0.00 -0.325 N ATOM 22 H LIG 1 5.961 -4.831 1.925 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 4.892 -4.202 0.714 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 8.331 -3.940 -1.859 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 8.819 -3.828 -2.695 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 C LIG 1 2.297 4.285 1.546 0.00 0.00 +0.451 C ATOM 27 F LIG 1 1.287 4.913 0.886 0.00 0.00 -0.163 F ATOM 28 F LIG 1 1.778 3.864 2.733 0.00 0.00 -0.163 F ATOM 29 F LIG 1 3.212 5.248 1.849 0.00 0.00 -0.163 F ENDBRANCH 6 26 BRANCH 1 30 ATOM 30 C LIG 1 1.296 1.548 -2.866 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 0.093 0.083 -1.287 0.00 0.00 -0.283 N ATOM 32 H LIG 1 1.020 -0.277 -1.076 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.001 1.135 -2.180 0.00 0.00 +0.237 C ATOM 34 O LIG 1 -1.050 1.699 -2.491 0.00 0.00 -0.274 OA BRANCH 31 40 ATOM 35 C LIG 1 -3.255 -0.831 0.133 0.00 0.00 +0.123 A ATOM 36 N LIG 1 -2.895 -1.780 1.026 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 -1.585 -2.093 1.147 0.00 0.00 +0.134 A ATOM 38 C LIG 1 -0.582 -1.500 0.406 0.00 0.00 +0.080 A ATOM 39 CL LIG 1 1.060 -1.974 0.652 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 -0.939 -0.521 -0.524 0.00 0.00 +0.057 A ATOM 41 C LIG 1 -2.291 -0.199 -0.658 0.00 0.00 +0.068 A BRANCH 35 47 ATOM 42 C LIG 1 -7.858 -0.941 2.751 0.00 0.00 +0.105 C ATOM 43 N LIG 1 -8.102 -0.597 1.357 0.00 0.00 -0.296 NA ATOM 44 C LIG 1 -6.890 -0.511 0.514 0.00 0.00 +0.104 C ATOM 45 C LIG 1 -6.426 0.941 0.287 0.00 0.00 +0.154 C ATOM 46 C LIG 1 -5.092 0.759 -0.454 0.00 0.00 +0.139 C ATOM 47 N LIG 1 -4.592 -0.543 0.005 0.00 0.00 -0.311 N ATOM 48 O LIG 1 -7.381 1.716 -0.441 0.00 0.00 -0.372 OA ATOM 49 C LIG 1 -8.735 1.333 -0.132 0.00 0.00 +0.175 C ATOM 50 C LIG 1 -5.560 -1.190 0.899 0.00 0.00 +0.128 C ATOM 51 C LIG 1 -8.887 0.657 1.248 0.00 0.00 +0.112 C ENDBRANCH 35 47 ENDBRANCH 31 40 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 8