REMARK Name = BDB023203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.701 -2.586 -0.273 0.00 0.00 +0.077 S ATOM 2 O LIG 1 -2.617 -3.817 0.471 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -2.950 -2.599 -1.701 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -3.986 -1.564 0.481 0.00 0.00 +0.141 A ATOM 5 C LIG 1 -4.343 -1.764 1.840 0.00 0.00 +0.083 A ATOM 6 C LIG 1 -5.397 -1.000 2.371 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -6.034 -0.035 1.605 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -5.630 0.189 0.291 0.00 0.00 +0.025 A ATOM 9 C LIG 1 -4.623 -0.575 -0.319 0.00 0.00 +0.055 A BRANCH 5 10 ATOM 10 C LIG 1 -3.627 -2.711 2.781 0.00 0.00 +0.419 C ATOM 11 F LIG 1 -3.983 -4.009 2.625 0.00 0.00 -0.166 F ATOM 12 F LIG 1 -2.273 -2.618 2.700 0.00 0.00 -0.166 F ATOM 13 F LIG 1 -3.903 -2.428 4.092 0.00 0.00 -0.166 F ENDBRANCH 5 10 BRANCH 9 14 ATOM 14 N LIG 1 -4.154 -0.262 -1.597 0.00 0.00 -0.337 N ATOM 15 H LIG 1 -3.783 -1.085 -2.095 0.00 0.00 +0.146 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.818 0.671 -2.523 0.00 0.00 +0.173 C BRANCH 16 17 ATOM 17 C LIG 1 -4.331 2.121 -2.400 0.00 0.00 +0.358 C ATOM 18 F LIG 1 -2.978 2.183 -2.482 0.00 0.00 -0.208 F ATOM 19 F LIG 1 -4.681 2.658 -1.204 0.00 0.00 -0.208 F ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 14 ENDBRANCH 1 4 BRANCH 1 22 ATOM 20 O LIG 1 0.151 -3.134 -0.856 0.00 0.00 -0.265 OA ATOM 21 C LIG 1 -0.081 -2.037 -0.371 0.00 0.00 +0.298 C ATOM 22 N LIG 1 -1.369 -1.638 0.017 0.00 0.00 -0.179 N ATOM 23 H LIG 1 -1.565 -0.661 0.199 0.00 0.00 +0.177 HD BRANCH 21 24 ATOM 24 C LIG 1 0.926 -1.017 -0.143 0.00 0.00 +0.192 A ATOM 25 O LIG 1 2.193 -1.257 -0.615 0.00 0.00 -0.450 OA ATOM 26 C LIG 1 2.968 -0.187 -0.295 0.00 0.00 +0.140 A ATOM 27 C LIG 1 2.219 0.757 0.387 0.00 0.00 +0.056 A ATOM 28 C LIG 1 2.867 1.929 0.792 0.00 0.00 +0.136 A ATOM 29 C LIG 1 4.223 2.112 0.507 0.00 0.00 +0.062 A ATOM 30 C LIG 1 4.962 1.135 -0.177 0.00 0.00 +0.036 A ATOM 31 F LIG 1 2.196 2.884 1.452 0.00 0.00 -0.205 F ATOM 32 C LIG 1 4.321 -0.043 -0.601 0.00 0.00 +0.070 A ATOM 33 C LIG 1 0.908 0.221 0.483 0.00 0.00 +0.066 A BRANCH 30 34 ATOM 34 N LIG 1 6.329 1.344 -0.468 0.00 0.00 -0.330 N ATOM 35 C LIG 1 7.252 2.178 0.250 0.00 0.00 +0.106 C ATOM 36 C LIG 1 8.367 1.444 -0.503 0.00 0.00 +0.038 C ATOM 37 C LIG 1 7.326 0.342 -0.721 0.00 0.00 +0.106 C ENDBRANCH 30 34 ENDBRANCH 21 24 ENDBRANCH 1 22 TORSDOF 8