REMARK Name = BDB025734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.391 0.117 0.046 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -1.016 -1.111 0.362 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.221 -2.238 0.557 0.00 0.00 +0.064 A ATOM 4 C LIG 1 1.165 -2.144 0.432 0.00 0.00 +0.133 A ATOM 5 F LIG 1 1.882 -3.264 0.612 0.00 0.00 -0.205 F ATOM 6 C LIG 1 1.812 -0.937 0.115 0.00 0.00 +0.022 A ATOM 7 C LIG 1 1.000 0.199 -0.072 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -2.422 -1.134 0.466 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -3.093 -1.842 -0.661 0.00 0.00 +0.126 C ATOM 10 C LIG 1 -4.525 -2.300 -0.275 0.00 0.00 +0.100 C ATOM 11 N LIG 1 -5.167 -1.307 0.612 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 -6.621 -1.481 0.705 0.00 0.00 +0.113 C ATOM 13 C LIG 1 -7.108 -2.834 0.159 0.00 0.00 +0.175 C ATOM 14 O LIG 1 -6.690 -3.093 -1.189 0.00 0.00 -0.377 OA ATOM 15 C LIG 1 -4.462 -1.224 1.901 0.00 0.00 +0.104 C ATOM 16 C LIG 1 -5.401 -2.548 -1.513 0.00 0.00 +0.180 C ATOM 17 C LIG 1 -2.932 -1.501 1.804 0.00 0.00 +0.120 C ENDBRANCH 2 8 BRANCH 6 18 ATOM 18 C LIG 1 3.274 -0.853 -0.016 0.00 0.00 +0.021 A ATOM 19 C LIG 1 4.161 -1.492 0.827 0.00 0.00 +0.124 A ATOM 20 N LIG 1 5.508 -1.424 0.727 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 6.028 -0.682 -0.264 0.00 0.00 +0.218 A ATOM 22 N LIG 1 5.254 -0.024 -1.140 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 3.913 -0.122 -0.998 0.00 0.00 +0.124 A BRANCH 21 24 ATOM 24 N LIG 1 7.400 -0.622 -0.401 0.00 0.00 -0.295 N ATOM 25 C LIG 1 7.987 0.477 -1.173 0.00 0.00 +0.136 C ATOM 26 C LIG 1 9.003 1.243 -0.310 0.00 0.00 +0.179 C ATOM 27 O LIG 1 10.071 0.426 0.196 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 9.693 -0.944 0.402 0.00 0.00 +0.179 C ATOM 29 C LIG 1 8.201 -1.133 0.714 0.00 0.00 +0.136 C ENDBRANCH 21 24 ENDBRANCH 6 18 BRANCH 1 32 ATOM 30 O LIG 1 0.126 2.958 -0.749 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -0.971 2.502 -0.453 0.00 0.00 +0.250 C ATOM 32 N LIG 1 -1.270 1.209 -0.112 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -2.240 0.934 0.051 0.00 0.00 +0.155 HD BRANCH 31 34 ATOM 34 C LIG 1 -2.181 3.373 -0.504 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -3.005 3.699 0.657 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -4.077 4.500 0.496 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -4.422 5.048 -0.839 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -5.402 5.764 -0.996 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -3.574 4.704 -1.861 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -3.797 5.092 -2.771 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -2.477 3.893 -1.706 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -2.611 3.174 2.002 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -3.326 3.744 3.008 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.305 3.394 2.288 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.826 1.837 2.099 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 31 34 ENDBRANCH 1 32 TORSDOF 6