REMARK Name = BDB034218 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.305 -2.823 1.423 0.00 0.00 -0.484 OA ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 -4.913 0.147 -0.923 0.00 0.00 -0.282 N ATOM 3 C LIG 1 -4.396 -0.820 -1.779 0.00 0.00 +0.248 C ATOM 4 O LIG 1 -4.778 -1.130 -2.890 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -3.267 -1.447 -1.086 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -2.388 -2.413 -1.537 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -1.397 -2.843 -0.650 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -1.299 -2.296 0.645 0.00 0.00 +0.156 A ATOM 9 C LIG 1 -2.230 -1.341 1.071 0.00 0.00 +0.170 A ATOM 10 F LIG 1 -2.212 -0.848 2.317 0.00 0.00 -0.201 F ATOM 11 C LIG 1 -3.205 -0.914 0.195 0.00 0.00 +0.021 A ATOM 12 C LIG 1 -4.311 0.055 0.408 0.00 0.00 +0.147 C BRANCH 2 19 ATOM 13 O LIG 1 -5.227 4.846 -1.081 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 -5.612 3.686 -1.188 0.00 0.00 +0.219 C ATOM 15 N LIG 1 -6.343 3.095 -0.189 0.00 0.00 -0.255 N ATOM 16 H LIG 1 -6.539 3.680 0.612 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 -6.606 1.755 -0.029 0.00 0.00 +0.240 C ATOM 18 O LIG 1 -7.025 1.334 1.049 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -6.191 0.824 -1.179 0.00 0.00 +0.163 C ATOM 20 C LIG 1 -6.194 1.630 -2.483 0.00 0.00 +0.041 C ATOM 21 C LIG 1 -5.254 2.821 -2.371 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 C LIG 1 0.439 -1.887 2.233 0.00 0.00 +0.191 C ATOM 23 C LIG 1 1.950 -2.005 1.823 0.00 0.00 +0.097 C ATOM 24 C LIG 1 2.714 -2.943 2.794 0.00 0.00 +0.022 C ATOM 25 C LIG 1 1.861 -4.119 3.252 0.00 0.00 +0.002 C ATOM 26 C LIG 1 0.646 -3.655 4.051 0.00 0.00 +0.004 C ATOM 27 C LIG 1 0.209 -2.230 3.708 0.00 0.00 +0.046 C BRANCH 23 28 ATOM 28 N LIG 1 2.612 -0.672 1.811 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 3.963 -0.714 1.197 0.00 0.00 +0.094 C ATOM 30 C LIG 1 3.375 -0.261 -0.156 0.00 0.00 +0.047 C ATOM 31 C LIG 1 2.140 0.157 0.670 0.00 0.00 +0.094 C BRANCH 30 32 ATOM 32 C LIG 1 4.143 0.830 -1.019 0.00 0.00 -0.042 A ATOM 33 C LIG 1 4.575 2.060 -0.485 0.00 0.00 +0.007 A ATOM 34 C LIG 1 5.250 3.019 -1.253 0.00 0.00 +0.046 A ATOM 35 C LIG 1 5.525 2.771 -2.594 0.00 0.00 +0.127 A ATOM 36 C LIG 1 5.099 1.570 -3.156 0.00 0.00 +0.046 A ATOM 37 C LIG 1 4.426 0.619 -2.381 0.00 0.00 +0.007 A BRANCH 35 38 ATOM 38 O LIG 1 6.169 3.613 -3.454 0.00 0.00 -0.434 OA BRANCH 38 39 ATOM 39 C LIG 1 6.909 4.670 -2.866 0.00 0.00 +0.541 C ATOM 40 F LIG 1 7.642 5.248 -3.851 0.00 0.00 -0.166 F ATOM 41 F LIG 1 6.051 5.618 -2.414 0.00 0.00 -0.166 F ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 30 32 ENDBRANCH 23 28 ENDBRANCH 1 22 TORSDOF 7