REMARK Name = BDB027492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.265 -0.045 -0.874 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.059 -0.524 -0.796 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.192 -1.898 -0.611 0.00 0.00 +0.134 A ATOM 4 N LIG 1 0.833 -2.779 -0.480 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 2.093 -2.304 -0.549 0.00 0.00 +0.071 A ATOM 6 C LIG 1 2.339 -0.948 -0.743 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.163 -3.311 -0.396 0.00 0.00 +0.003 A ATOM 8 C LIG 1 2.965 -4.441 0.422 0.00 0.00 +0.051 A ATOM 9 C LIG 1 3.965 -5.398 0.578 0.00 0.00 +0.159 A ATOM 10 F LIG 1 3.745 -6.457 1.369 0.00 0.00 -0.202 F ATOM 11 C LIG 1 5.179 -5.258 -0.077 0.00 0.00 +0.158 A ATOM 12 F LIG 1 6.141 -6.178 0.073 0.00 0.00 -0.202 F ATOM 13 C LIG 1 5.406 -4.162 -0.899 0.00 0.00 +0.042 A ATOM 14 C LIG 1 4.404 -3.197 -1.058 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 -1.125 0.348 -0.958 0.00 0.00 -0.321 N ATOM 16 C LIG 1 -2.230 0.518 0.045 0.00 0.00 +0.127 C ATOM 17 C LIG 1 -3.531 -0.276 -0.317 0.00 0.00 +0.074 C ATOM 18 C LIG 1 -3.906 0.022 -1.784 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -2.745 -0.252 -2.738 0.00 0.00 +0.020 C ATOM 20 C LIG 1 -1.520 0.574 -2.360 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 -3.478 -1.734 -0.145 0.00 0.00 -0.326 NA ATOM 22 H LIG 1 -4.274 -2.167 -0.617 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 -3.612 -1.976 0.840 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 16 24 ATOM 24 C LIG 1 -1.768 0.556 1.525 0.00 0.00 +0.240 C BRANCH 24 25 ATOM 25 C LIG 1 -2.103 -0.655 2.391 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -3.432 -0.889 2.472 0.00 0.00 -0.168 F ATOM 27 F LIG 1 -1.508 -1.788 1.974 0.00 0.00 -0.168 F ATOM 28 F LIG 1 -1.670 -0.434 3.661 0.00 0.00 -0.168 F ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 O LIG 1 -2.312 1.767 2.128 0.00 0.00 -0.381 OA ATOM 30 H LIG 1 -1.823 1.917 2.961 0.00 0.00 +0.210 HD ENDBRANCH 24 29 ENDBRANCH 16 24 ENDBRANCH 2 15 BRANCH 1 31 ATOM 31 C LIG 1 1.573 1.423 -1.078 0.00 0.00 +0.161 C BRANCH 31 36 ATOM 32 C LIG 1 -0.238 4.851 1.825 0.00 0.00 +0.147 A ATOM 33 C LIG 1 0.533 3.729 1.481 0.00 0.00 +0.147 A ATOM 34 N LIG 1 1.365 2.909 2.220 0.00 0.00 -0.231 NA ATOM 35 C LIG 1 1.824 2.031 1.353 0.00 0.00 +0.202 A ATOM 36 N LIG 1 1.297 2.221 0.101 0.00 0.00 -0.310 N ATOM 37 C LIG 1 0.498 3.331 0.153 0.00 0.00 +0.166 A ATOM 38 N LIG 1 -0.180 3.913 -0.850 0.00 0.00 -0.216 NA ATOM 39 C LIG 1 -0.874 4.980 -0.402 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -0.933 5.480 0.852 0.00 0.00 -0.219 NA BRANCH 32 41 ATOM 41 N LIG 1 -0.305 5.360 3.117 0.00 0.00 -0.341 N ATOM 42 H LIG 1 0.490 5.099 3.690 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -0.587 6.331 3.121 0.00 0.00 +0.144 HD ENDBRANCH 32 41 ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 9