REMARK Name = BDB030584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.175 -0.374 -0.085 0.00 0.00 +0.160 A ATOM 2 C LIG 1 0.956 -0.022 -0.823 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.055 1.234 -1.290 0.00 0.00 -0.198 F ATOM 4 C LIG 1 1.938 -0.987 -1.044 0.00 0.00 +0.163 A ATOM 5 N LIG 1 1.771 -2.230 -0.535 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.655 -2.475 0.166 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -0.330 -1.607 0.420 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -1.143 0.627 0.186 0.00 0.00 -0.324 N ATOM 9 H LIG 1 -1.301 1.134 -0.685 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.385 0.122 0.800 0.00 0.00 +0.140 C BRANCH 10 14 ATOM 11 N LIG 1 -5.494 0.063 0.138 0.00 0.00 -0.291 NA ATOM 12 C LIG 1 -4.948 1.151 -0.713 0.00 0.00 +0.119 C ATOM 13 C LIG 1 -3.912 2.039 0.007 0.00 0.00 +0.162 C ATOM 14 C LIG 1 -3.284 1.322 1.217 0.00 0.00 +0.109 C ATOM 15 C LIG 1 -4.394 0.879 2.194 0.00 0.00 +0.054 C ATOM 16 C LIG 1 -5.726 0.566 1.500 0.00 0.00 +0.088 C BRANCH 13 17 ATOM 17 O LIG 1 -4.556 3.242 0.468 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 -3.957 3.600 1.157 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 14 19 ATOM 19 O LIG 1 -2.454 2.287 1.912 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 -1.538 2.106 1.607 0.00 0.00 +0.210 HD ENDBRANCH 14 19 BRANCH 11 21 ATOM 21 C LIG 1 -6.758 -0.440 -0.467 0.00 0.00 +0.180 C BRANCH 21 25 ATOM 22 N LIG 1 -6.113 -2.630 0.409 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -5.201 -2.205 0.526 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -6.327 -3.477 0.917 0.00 0.00 +0.145 HD ATOM 25 C LIG 1 -7.158 -1.793 0.130 0.00 0.00 +0.225 C ATOM 26 O LIG 1 -8.319 -2.146 0.300 0.00 0.00 -0.275 OA ENDBRANCH 21 25 ENDBRANCH 11 21 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 27 ATOM 27 N LIG 1 3.095 -0.735 -1.818 0.00 0.00 -0.305 N BRANCH 27 28 ATOM 28 C LIG 1 3.357 0.576 -2.433 0.00 0.00 +0.075 C ATOM 29 C LIG 1 4.077 0.701 -3.752 0.00 0.00 +0.024 C ATOM 30 C LIG 1 2.617 1.014 -3.670 0.00 0.00 +0.024 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 4.251 -1.601 -1.550 0.00 0.00 +0.142 C BRANCH 31 32 ATOM 32 C LIG 1 5.089 -1.099 -0.389 0.00 0.00 -0.030 A ATOM 33 C LIG 1 6.149 -0.207 -0.607 0.00 0.00 +0.006 A ATOM 34 C LIG 1 6.913 0.266 0.463 0.00 0.00 +0.013 A ATOM 35 C LIG 1 6.635 -0.147 1.775 0.00 0.00 +0.055 A ATOM 36 C LIG 1 5.569 -1.030 1.994 0.00 0.00 +0.013 A ATOM 37 C LIG 1 4.806 -1.503 0.923 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 7.444 0.383 2.933 0.00 0.00 +0.417 C ATOM 39 F LIG 1 7.508 -0.483 3.983 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.737 0.656 2.600 0.00 0.00 -0.166 F ATOM 41 F LIG 1 6.935 1.542 3.433 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 4 27 TORSDOF 12