REMARK Name = BDB030548 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.281 0.332 1.273 0.00 0.00 +0.163 A ATOM 2 C LIG 1 0.468 -0.164 0.260 0.00 0.00 +0.203 A ATOM 3 F LIG 1 0.920 -0.311 -0.998 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -0.839 -0.511 0.580 0.00 0.00 +0.159 A ATOM 5 N LIG 1 -1.303 -0.394 1.838 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.448 0.087 2.751 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.822 0.461 2.537 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -1.663 -1.066 -0.427 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -1.519 -0.534 -1.283 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -3.070 -1.210 -0.059 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 -3.853 -1.896 -1.197 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -5.238 -2.346 -0.694 0.00 0.00 +0.133 C ATOM 13 C LIG 1 -6.207 -1.154 -0.526 0.00 0.00 +0.116 C ATOM 14 N LIG 1 -6.295 -0.322 -1.736 0.00 0.00 -0.292 NA ATOM 15 C LIG 1 -4.993 0.170 -2.185 0.00 0.00 +0.085 C ATOM 16 C LIG 1 -4.029 -0.993 -2.434 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 -5.813 -3.293 -1.604 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 -5.149 -3.981 -1.777 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 -7.309 0.743 -1.641 0.00 0.00 +0.180 C BRANCH 19 20 ATOM 20 C LIG 1 -7.047 1.745 -0.513 0.00 0.00 +0.225 C ATOM 21 O LIG 1 -6.187 2.620 -0.554 0.00 0.00 -0.275 OA ATOM 22 N LIG 1 -7.831 1.599 0.597 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -8.560 0.904 0.669 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.692 2.249 1.360 0.00 0.00 +0.145 HD ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 25 ATOM 25 N LIG 1 2.616 0.733 0.957 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 2.715 2.147 0.506 0.00 0.00 +0.075 C ATOM 27 C LIG 1 2.311 2.563 -0.884 0.00 0.00 +0.024 C ATOM 28 C LIG 1 3.756 2.576 -0.494 0.00 0.00 +0.024 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 3.511 0.386 2.081 0.00 0.00 +0.145 C BRANCH 29 31 ATOM 30 C LIG 1 5.388 -0.841 0.884 0.00 0.00 +0.125 A ATOM 31 C LIG 1 4.950 0.267 1.622 0.00 0.00 +0.011 A ATOM 32 C LIG 1 5.873 1.281 1.919 0.00 0.00 +0.009 A ATOM 33 C LIG 1 7.201 1.184 1.494 0.00 0.00 +0.013 A ATOM 34 C LIG 1 7.637 0.068 0.764 0.00 0.00 +0.058 A ATOM 35 C LIG 1 6.719 -0.953 0.475 0.00 0.00 +0.058 A BRANCH 34 36 ATOM 36 C LIG 1 9.076 -0.057 0.334 0.00 0.00 +0.418 C ATOM 37 F LIG 1 9.675 1.149 0.120 0.00 0.00 -0.166 F ATOM 38 F LIG 1 9.230 -0.756 -0.825 0.00 0.00 -0.166 F ATOM 39 F LIG 1 9.842 -0.695 1.261 0.00 0.00 -0.166 F ENDBRANCH 34 36 BRANCH 30 41 ATOM 40 C LIG 1 4.146 -1.887 -0.750 0.00 0.00 +0.277 C ATOM 41 O LIG 1 4.516 -1.867 0.630 0.00 0.00 -0.495 OA ENDBRANCH 30 41 ENDBRANCH 29 31 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 12