REMARK Name = BDB030505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.063 0.096 -1.314 0.00 0.00 +0.162 A ATOM 2 C LIG 1 1.001 0.934 -0.975 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.155 1.948 -0.105 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -0.254 0.676 -1.521 0.00 0.00 +0.159 A ATOM 5 N LIG 1 -0.445 -0.346 -2.374 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.626 -1.105 -2.642 0.00 0.00 +0.225 A ATOM 7 N LIG 1 1.864 -0.944 -2.151 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 3.902 1.603 -1.183 0.00 0.00 +0.131 C ATOM 9 N LIG 1 3.356 0.306 -0.765 0.00 0.00 -0.312 N BRANCH 9 10 ATOM 10 C LIG 1 4.254 -0.842 -0.979 0.00 0.00 +0.141 C BRANCH 10 11 ATOM 11 C LIG 1 5.465 -0.774 -0.065 0.00 0.00 -0.030 A ATOM 12 C LIG 1 5.302 -0.661 1.324 0.00 0.00 +0.006 A ATOM 13 C LIG 1 6.413 -0.616 2.169 0.00 0.00 +0.013 A ATOM 14 C LIG 1 7.711 -0.684 1.643 0.00 0.00 +0.055 A ATOM 15 C LIG 1 7.873 -0.815 0.256 0.00 0.00 +0.013 A ATOM 16 C LIG 1 6.761 -0.859 -0.590 0.00 0.00 +0.006 A BRANCH 14 17 ATOM 17 C LIG 1 8.911 -0.658 2.556 0.00 0.00 +0.417 C ATOM 18 F LIG 1 10.009 -0.094 1.979 0.00 0.00 -0.166 F ATOM 19 F LIG 1 8.698 0.042 3.706 0.00 0.00 -0.166 F ATOM 20 F LIG 1 9.294 -1.906 2.945 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 4 21 ATOM 21 N LIG 1 -1.313 1.554 -1.228 0.00 0.00 -0.326 N ATOM 22 H LIG 1 -1.268 1.860 -0.260 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -2.653 1.178 -1.680 0.00 0.00 +0.109 C BRANCH 23 24 ATOM 24 C LIG 1 -3.273 0.060 -0.816 0.00 0.00 +0.037 C ATOM 25 C LIG 1 -4.616 -0.456 -1.373 0.00 0.00 +0.133 C ATOM 26 C LIG 1 -5.793 0.374 -0.834 0.00 0.00 +0.116 C ATOM 27 N LIG 1 -5.908 0.394 0.639 0.00 0.00 -0.292 NA ATOM 28 C LIG 1 -4.678 -0.063 1.314 0.00 0.00 +0.085 C ATOM 29 C LIG 1 -3.430 0.519 0.650 0.00 0.00 +0.023 C BRANCH 25 30 ATOM 30 O LIG 1 -4.640 -0.472 -2.796 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -3.916 -1.050 -3.095 0.00 0.00 +0.210 HD ENDBRANCH 25 30 BRANCH 27 32 ATOM 32 C LIG 1 -7.078 -0.409 1.084 0.00 0.00 +0.180 C BRANCH 32 33 ATOM 33 C LIG 1 -7.415 -0.122 2.548 0.00 0.00 +0.225 C ATOM 34 O LIG 1 -7.719 -0.988 3.361 0.00 0.00 -0.275 OA ATOM 35 N LIG 1 -7.402 1.204 2.886 0.00 0.00 -0.328 N ATOM 36 H LIG 1 -7.491 1.428 3.868 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -6.857 1.821 2.294 0.00 0.00 +0.145 HD ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 4 21 TORSDOF 10