REMARK Name = BDB005317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.789 0.728 0.231 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.719 -0.125 0.487 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.405 0.601 0.340 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.857 0.425 0.397 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.281 1.848 0.155 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.168 2.720 -0.056 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.141 3.920 -0.273 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.009 1.870 0.075 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.344 1.974 0.032 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.648 2.262 0.215 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.655 1.380 0.643 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.996 1.781 0.698 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -7.188 0.658 1.234 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.353 3.070 0.328 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.631 3.473 0.375 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.382 3.963 -0.096 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.041 3.560 -0.151 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.353 -0.559 -0.649 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.790 -1.835 -0.249 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.232 -2.766 -1.193 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.236 -2.435 -2.545 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.776 -3.584 -3.705 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.800 -1.181 -2.963 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.358 -0.248 -2.021 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.841 -0.245 0.340 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.055 -1.052 -0.382 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 3.748 -0.724 -0.429 0.00 0.00 +0.231 A ATOM 28 C LIG 1 3.197 0.356 0.240 0.00 0.00 +0.097 A ATOM 29 C LIG 1 4.115 1.124 0.927 0.00 0.00 +0.133 A ATOM 30 N LIG 1 5.433 0.844 1.007 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 7.987 0.304 1.079 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.167 -0.617 0.371 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 2.905 -1.495 -1.210 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 3.576 -2.529 -1.925 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 0.757 -1.540 0.900 0.00 0.00 +0.089 C ATOM 36 C LIG 1 1.580 -2.025 2.071 0.00 0.00 +0.027 C ATOM 37 C LIG 1 0.085 -2.027 2.165 0.00 0.00 +0.027 C ENDBRANCH 2 35 TORSDOF 6