REMARK Name = BDB048543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.397 0.495 0.071 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.274 -0.606 -0.060 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.638 -0.410 0.174 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.122 0.853 0.531 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -2.258 1.953 0.668 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -0.886 1.752 0.434 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.725 -1.867 -0.408 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -0.701 -2.792 0.753 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -0.347 -4.225 0.296 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -1.269 -4.804 -0.706 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -2.130 -5.831 -0.126 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.077 -3.762 -1.375 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -1.294 -2.458 -1.648 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 -2.775 3.282 1.043 0.00 0.00 -0.018 A ATOM 15 C LIG 1 -2.440 4.425 0.295 0.00 0.00 +0.011 A ATOM 16 C LIG 1 -2.926 5.690 0.643 0.00 0.00 +0.033 A ATOM 17 C LIG 1 -3.761 5.823 1.757 0.00 0.00 +0.126 A ATOM 18 C LIG 1 -4.109 4.703 2.520 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -3.615 3.444 2.160 0.00 0.00 +0.011 A BRANCH 17 20 ATOM 20 N LIG 1 -4.277 7.146 2.129 0.00 0.00 +0.056 N ATOM 21 O LIG 1 -5.010 7.220 3.126 0.00 0.00 -0.126 OA ATOM 22 O LIG 1 -3.954 8.112 1.422 0.00 0.00 -0.126 OA ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 24 ATOM 23 C LIG 1 2.028 1.080 -0.159 0.00 0.00 +0.250 C ATOM 24 N LIG 1 0.959 0.220 -0.196 0.00 0.00 -0.280 N ATOM 25 H LIG 1 1.092 -0.750 -0.477 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 2.038 2.268 0.130 0.00 0.00 -0.270 OA BRANCH 23 31 ATOM 27 C LIG 1 6.108 0.429 -3.095 0.00 0.00 +0.048 C ATOM 28 C LIG 1 5.289 0.123 -1.870 0.00 0.00 +0.006 A ATOM 29 C LIG 1 4.053 0.756 -1.622 0.00 0.00 +0.059 A ATOM 30 CL LIG 1 3.425 1.891 -2.772 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 3.315 0.426 -0.470 0.00 0.00 +0.058 A ATOM 32 C LIG 1 3.791 -0.524 0.442 0.00 0.00 +0.050 A ATOM 33 C LIG 1 5.015 -1.142 0.185 0.00 0.00 +0.162 A ATOM 34 C LIG 1 5.755 -0.833 -0.953 0.00 0.00 +0.158 A ATOM 35 F LIG 1 6.907 -1.471 -1.206 0.00 0.00 -0.203 F BRANCH 33 36 ATOM 36 N LIG 1 5.511 -2.136 1.114 0.00 0.00 +0.059 N ATOM 37 O LIG 1 4.684 -2.951 1.548 0.00 0.00 -0.126 OA ATOM 38 O LIG 1 6.703 -2.084 1.435 0.00 0.00 -0.126 OA ENDBRANCH 33 36 ENDBRANCH 23 31 ENDBRANCH 1 24 TORSDOF 6