REMARK Name = BDB019880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.186 -1.741 0.214 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -1.125 -2.611 -0.225 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -2.364 -2.496 0.301 0.00 0.00 +0.073 A ATOM 4 C LIG 1 -2.695 -1.528 1.254 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -1.710 -0.644 1.707 0.00 0.00 -0.023 A ATOM 6 C LIG 1 -0.424 -0.777 1.185 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.352 -3.451 -0.222 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -3.651 -3.544 -1.603 0.00 0.00 +0.067 A ATOM 9 C LIG 1 -4.580 -4.508 -2.046 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -5.210 -5.348 -1.137 0.00 0.00 +0.124 A ATOM 11 F LIG 1 -6.095 -6.251 -1.577 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.937 -5.262 0.218 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -4.011 -4.322 0.673 0.00 0.00 +0.013 A BRANCH 8 14 ATOM 14 C LIG 1 -3.000 -2.639 -2.629 0.00 0.00 +0.418 C ATOM 15 F LIG 1 -3.727 -2.573 -3.787 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -2.888 -1.342 -2.224 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -1.761 -3.045 -3.011 0.00 0.00 -0.166 F ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 20 ATOM 18 N LIG 1 1.725 -0.578 -0.719 0.00 0.00 -0.303 N ATOM 19 H LIG 1 1.161 0.255 -0.600 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 1.167 -1.809 -0.421 0.00 0.00 +0.263 C ATOM 21 O LIG 1 1.736 -2.874 -0.626 0.00 0.00 -0.269 OA BRANCH 18 22 ATOM 22 C LIG 1 3.110 -0.427 -1.124 0.00 0.00 +0.114 C BRANCH 22 23 ATOM 23 C LIG 1 3.369 0.975 -1.667 0.00 0.00 -0.025 A ATOM 24 C LIG 1 4.059 1.130 -2.882 0.00 0.00 +0.027 A ATOM 25 C LIG 1 4.323 2.403 -3.403 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 5.176 2.494 -4.904 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 3.902 3.542 -2.711 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 4.191 5.143 -3.291 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 3.220 3.402 -1.501 0.00 0.00 +0.022 A ATOM 30 C LIG 1 2.957 2.131 -0.982 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 4.118 -0.826 -0.037 0.00 0.00 +0.147 C BRANCH 31 32 ATOM 32 C LIG 1 3.993 0.001 1.218 0.00 0.00 +0.309 C ATOM 33 O LIG 1 2.982 0.083 1.905 0.00 0.00 -0.251 OA BRANCH 32 35 ATOM 34 C LIG 1 5.130 1.477 2.638 0.00 0.00 +0.280 C ATOM 35 O LIG 1 5.164 0.647 1.477 0.00 0.00 -0.468 OA ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 22 31 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 5 36 ATOM 36 C LIG 1 -2.026 0.484 2.661 0.00 0.00 +0.160 C BRANCH 36 37 ATOM 37 N LIG 1 -2.212 1.725 1.933 0.00 0.00 -0.313 N ATOM 38 C LIG 1 -1.186 2.584 1.507 0.00 0.00 +0.204 A ATOM 39 N LIG 1 0.061 2.606 1.816 0.00 0.00 -0.268 NA ATOM 40 H LIG 1 0.263 1.888 2.512 0.00 0.00 +0.190 HD ATOM 41 N LIG 1 -1.820 3.464 0.627 0.00 0.00 -0.320 N ATOM 42 C LIG 1 -1.153 4.582 0.007 0.00 0.00 +0.152 C ATOM 43 C LIG 1 -3.170 3.166 0.543 0.00 0.00 +0.106 A ATOM 44 C LIG 1 -3.407 2.102 1.322 0.00 0.00 +0.107 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10