REMARK Name = BDB027281 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.459 0.228 1.119 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.262 0.862 1.478 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.293 2.263 1.508 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.367 3.044 1.240 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.521 2.425 0.916 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.595 1.034 0.864 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.671 3.312 0.638 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.700 2.948 -0.250 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.772 3.807 -0.491 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.735 3.427 -1.342 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.844 5.042 0.137 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -6.877 5.862 -0.099 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.843 5.437 1.011 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.766 4.578 1.256 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 0.936 0.240 1.827 0.00 0.00 -0.326 N ATOM 16 C LIG 1 1.712 -0.359 0.723 0.00 0.00 +0.134 C ATOM 17 C LIG 1 3.203 -0.476 1.143 0.00 0.00 +0.092 C ATOM 18 C LIG 1 3.280 -1.262 2.477 0.00 0.00 +0.033 C ATOM 19 C LIG 1 2.388 -0.663 3.571 0.00 0.00 +0.021 C ATOM 20 C LIG 1 0.945 -0.503 3.092 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 3.803 0.870 1.332 0.00 0.00 -0.318 NA ATOM 22 H LIG 1 4.645 0.794 1.903 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 3.139 1.428 1.875 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 3.953 -1.227 0.021 0.00 0.00 +0.158 C ATOM 25 O LIG 1 4.221 -2.428 0.127 0.00 0.00 -0.295 OA BRANCH 24 26 ATOM 26 C LIG 1 4.326 -0.450 -1.244 0.00 0.00 +0.057 C ATOM 27 C LIG 1 4.195 -1.317 -2.504 0.00 0.00 +0.011 C ATOM 28 C LIG 1 5.619 -1.740 -2.835 0.00 0.00 +0.001 C ATOM 29 C LIG 1 6.432 -0.509 -2.478 0.00 0.00 +0.001 C ATOM 30 C LIG 1 5.794 -0.006 -1.188 0.00 0.00 +0.011 C ENDBRANCH 24 26 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 31 ATOM 31 C LIG 1 -1.626 -1.269 1.019 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -4.470 -2.914 -2.544 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -3.289 -2.430 -1.959 0.00 0.00 +0.147 A ATOM 34 N LIG 1 -2.032 -2.170 -2.468 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 -1.338 -1.725 -1.442 0.00 0.00 +0.202 A ATOM 36 N LIG 1 -2.089 -1.679 -0.297 0.00 0.00 -0.310 N ATOM 37 C LIG 1 -3.345 -2.122 -0.609 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -4.408 -2.225 0.206 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -5.482 -2.691 -0.466 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -5.574 -3.026 -1.771 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -4.568 -3.265 -3.884 0.00 0.00 -0.341 N ATOM 42 H LIG 1 -3.848 -2.851 -4.465 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -5.521 -3.236 -4.220 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 8