REMARK Name = BDB011303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.804 0.907 0.345 0.00 0.00 +0.057 A ATOM 2 N LIG 1 -0.969 0.355 -0.630 0.00 0.00 -0.338 N ATOM 3 C LIG 1 0.311 0.504 -0.184 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.667 0.141 -0.661 0.00 0.00 +0.154 C ATOM 5 N LIG 1 2.459 0.716 0.459 0.00 0.00 -0.282 N ATOM 6 C LIG 1 1.677 1.325 1.454 0.00 0.00 +0.249 C ATOM 7 O LIG 1 2.043 1.899 2.464 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.322 1.161 1.010 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -0.998 1.428 1.362 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.922 0.724 0.445 0.00 0.00 +0.080 C ATOM 11 C LIG 1 4.511 -0.137 1.569 0.00 0.00 +0.037 C ATOM 12 C LIG 1 6.016 0.094 1.671 0.00 0.00 +0.082 C ATOM 13 N LIG 1 6.388 1.485 1.925 0.00 0.00 -0.316 NA ATOM 14 H LIG 1 7.209 1.731 1.375 0.00 0.00 +0.122 HD ATOM 15 C LIG 1 5.310 2.447 1.698 0.00 0.00 +0.082 C ATOM 16 C LIG 1 4.510 2.146 0.435 0.00 0.00 +0.037 C ENDBRANCH 5 10 BRANCH 4 17 ATOM 17 C LIG 1 1.890 -1.347 -0.833 0.00 0.00 -0.021 A ATOM 18 C LIG 1 2.374 -1.844 -2.055 0.00 0.00 +0.007 A ATOM 19 C LIG 1 2.582 -3.214 -2.236 0.00 0.00 +0.020 A ATOM 20 C LIG 1 2.311 -4.100 -1.196 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 2.567 -5.786 -1.422 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 1.835 -3.629 0.024 0.00 0.00 +0.020 A ATOM 23 C LIG 1 1.627 -2.260 0.205 0.00 0.00 +0.007 A ENDBRANCH 4 17 BRANCH 1 27 ATOM 24 C LIG 1 -5.970 1.071 0.259 0.00 0.00 +0.321 A ATOM 25 N LIG 1 -5.424 -0.067 0.703 0.00 0.00 -0.159 NA ATOM 26 C LIG 1 -4.077 -0.106 0.731 0.00 0.00 +0.230 A ATOM 27 C LIG 1 -3.264 0.932 0.305 0.00 0.00 +0.078 A ATOM 28 C LIG 1 -3.947 2.058 -0.109 0.00 0.00 +0.131 A ATOM 29 N LIG 1 -5.292 2.154 -0.155 0.00 0.00 -0.202 NA BRANCH 24 31 ATOM 30 C LIG 1 -7.896 2.315 -0.179 0.00 0.00 +0.280 C ATOM 31 O LIG 1 -7.347 1.073 0.238 0.00 0.00 -0.466 OA ENDBRANCH 24 31 BRANCH 26 32 ATOM 32 O LIG 1 -3.454 -1.249 1.204 0.00 0.00 -0.479 OA ATOM 33 C LIG 1 -4.362 -2.239 1.675 0.00 0.00 +0.279 C ENDBRANCH 26 32 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 -1.318 -0.261 -1.912 0.00 0.00 +0.081 C ATOM 35 C LIG 1 -1.939 -1.647 -1.760 0.00 0.00 +0.030 C ATOM 36 C LIG 1 -2.152 0.641 -2.822 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 6