REMARK Name = BDB030994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.491 0.699 -0.044 0.00 0.00 +0.050 A ATOM 2 C LIG 1 -3.595 -0.718 -0.003 0.00 0.00 +0.065 A ATOM 3 C LIG 1 -2.418 -1.409 0.388 0.00 0.00 +0.058 A ATOM 4 C LIG 1 -1.207 -0.786 0.687 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.267 -1.804 1.043 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -0.910 -3.017 0.908 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -1.131 0.613 0.588 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -2.201 -2.767 0.530 0.00 0.00 -0.360 N ATOM 9 H LIG 1 -2.913 -3.471 0.368 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -2.269 1.335 0.224 0.00 0.00 +0.025 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 1.133 -1.666 1.411 0.00 0.00 +0.090 A ATOM 12 C LIG 1 1.654 -2.142 2.592 0.00 0.00 +0.099 A ATOM 13 C LIG 1 3.005 -1.929 2.743 0.00 0.00 +0.129 A ATOM 14 N LIG 1 3.775 -1.295 1.839 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 3.172 -0.836 0.739 0.00 0.00 +0.216 A ATOM 16 N LIG 1 1.873 -1.009 0.488 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 0.868 -2.832 3.644 0.00 0.00 +0.421 C ATOM 18 F LIG 1 1.552 -2.948 4.820 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -0.293 -2.203 3.973 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.533 -4.108 3.306 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 3.877 -0.143 -0.231 0.00 0.00 -0.309 N ATOM 22 H LIG 1 3.300 -0.188 -1.064 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 5.283 -0.524 -0.403 0.00 0.00 +0.087 C ATOM 24 C LIG 1 6.196 0.316 0.526 0.00 0.00 +0.103 C ATOM 25 N LIG 1 6.147 1.757 0.210 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 5.160 2.027 0.282 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 6.592 1.994 -1.165 0.00 0.00 +0.081 C ATOM 28 C LIG 1 5.751 1.229 -2.185 0.00 0.00 +0.017 C ATOM 29 C LIG 1 5.692 -0.266 -1.865 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 -4.533 2.556 -1.268 0.00 0.00 +0.407 C ATOM 31 N LIG 1 -4.619 1.526 -0.330 0.00 0.00 -0.240 N ATOM 32 C LIG 1 -5.727 1.498 0.618 0.00 0.00 +0.142 C ATOM 33 O LIG 1 -3.592 2.736 -2.034 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 -5.623 4.396 -2.235 0.00 0.00 +0.282 C ATOM 35 O LIG 1 -5.652 3.340 -1.274 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 -4.823 -1.480 -0.461 0.00 0.00 +0.275 C ATOM 37 F LIG 1 -5.958 -1.150 0.220 0.00 0.00 -0.200 F ATOM 38 F LIG 1 -4.693 -2.833 -0.244 0.00 0.00 -0.200 F ATOM 39 C LIG 1 -5.092 -1.318 -1.950 0.00 0.00 +0.091 C ENDBRANCH 2 36 TORSDOF 7