REMARK Name = BDB057290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.633 2.542 -0.013 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.743 2.596 -0.090 0.00 0.00 -0.288 N ATOM 3 C LIG 1 1.660 1.590 -0.631 0.00 0.00 +0.162 C ATOM 4 C LIG 1 2.988 2.337 -0.773 0.00 0.00 +0.033 C ATOM 5 C LIG 1 2.930 3.353 0.364 0.00 0.00 +0.021 C ATOM 6 C LIG 1 1.466 3.764 0.384 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -1.283 3.500 0.421 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.815 0.371 0.300 0.00 0.00 +0.234 C ATOM 9 N LIG 1 2.483 -0.687 -0.278 0.00 0.00 -0.302 N ATOM 10 H LIG 1 2.684 -0.655 -1.270 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.343 0.324 1.433 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.522 -2.022 0.331 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 1.106 -2.611 0.198 0.00 0.00 +0.231 C ATOM 14 O LIG 1 0.733 -3.189 -0.822 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 0.226 -2.307 1.197 0.00 0.00 -0.328 N ATOM 16 H LIG 1 -0.759 -2.441 0.975 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 0.369 -1.428 1.696 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 3.112 -2.110 1.747 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 4.538 -1.609 1.816 0.00 0.00 -0.045 A ATOM 20 C LIG 1 5.600 -2.408 1.373 0.00 0.00 +0.004 A ATOM 21 C LIG 1 6.911 -1.930 1.420 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.171 -0.651 1.910 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.122 0.152 2.354 0.00 0.00 +0.000 A ATOM 24 C LIG 1 4.811 -0.324 2.307 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 -1.357 1.280 -0.531 0.00 0.00 +0.163 C BRANCH 25 27 ATOM 26 C LIG 1 -2.926 0.092 0.999 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -2.625 1.161 0.185 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -3.103 2.027 0.441 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -2.251 -0.933 1.059 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -4.249 0.260 1.771 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -5.394 -0.195 0.869 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -3.576 2.091 3.233 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -4.466 1.681 2.147 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -5.429 1.791 2.467 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 -1.598 1.400 -2.043 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -2.188 0.140 -2.638 0.00 0.00 -0.044 A ATOM 37 C LIG 1 -3.518 0.118 -3.078 0.00 0.00 +0.024 A ATOM 38 C LIG 1 -4.084 -1.055 -3.591 0.00 0.00 +0.053 A ATOM 39 CL LIG 1 -5.735 -0.985 -4.094 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -3.331 -2.232 -3.678 0.00 0.00 +0.073 A ATOM 41 C LIG 1 -1.997 -2.204 -3.235 0.00 0.00 +0.014 A ATOM 42 C LIG 1 -1.432 -1.033 -2.725 0.00 0.00 +0.004 A BRANCH 40 43 ATOM 43 C LIG 1 -3.919 -3.505 -4.220 0.00 0.00 +0.419 C ATOM 44 F LIG 1 -3.031 -4.542 -4.239 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -4.351 -3.385 -5.506 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.982 -3.956 -3.499 0.00 0.00 -0.166 F ENDBRANCH 40 43 ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 12