REMARK Name = BDB039982 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.242 0.959 0.607 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.417 0.238 1.814 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.353 -0.444 2.437 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.105 -0.374 1.825 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.199 -0.974 2.239 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.122 -0.540 1.198 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.472 0.241 0.237 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.885 0.783 -0.772 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.934 0.340 0.646 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.970 1.011 0.020 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.501 -0.890 1.218 0.00 0.00 +0.037 A ATOM 12 C LIG 1 3.389 -0.451 0.223 0.00 0.00 +0.028 A ATOM 13 C LIG 1 4.769 -0.770 0.210 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.233 -1.564 1.272 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.377 -2.017 2.273 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.023 -1.685 2.244 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 5.741 -0.232 -0.958 0.00 0.00 +0.080 C ATOM 18 C LIG 1 6.840 -1.189 -1.493 0.00 0.00 +0.177 C ATOM 19 O LIG 1 6.461 -0.922 -2.865 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 5.197 -0.378 -2.409 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.228 1.198 -0.657 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.607 1.796 -1.827 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 7.345 1.252 0.336 0.00 0.00 +0.168 A ATOM 24 N LIG 1 8.617 1.704 0.081 0.00 0.00 -0.318 N ATOM 25 C LIG 1 9.152 2.209 -1.156 0.00 0.00 +0.151 C ATOM 26 C LIG 1 9.309 1.574 1.247 0.00 0.00 +0.224 A ATOM 27 N LIG 1 8.524 1.069 2.168 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 7.289 0.877 1.601 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -2.546 -1.208 3.719 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -3.841 -1.271 4.131 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.120 -2.498 3.618 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -1.845 -0.666 4.751 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -4.413 1.678 -0.036 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -5.878 -0.296 -0.572 0.00 0.00 +0.073 C ATOM 35 N LIG 1 -5.178 0.932 -1.045 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -4.403 0.670 -2.270 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -5.291 0.177 -3.438 0.00 0.00 +0.096 C ATOM 38 N LIG 1 -6.570 -0.425 -3.022 0.00 0.00 -0.313 NA ATOM 39 H LIG 1 -7.184 0.355 -2.780 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -6.353 -1.185 -1.779 0.00 0.00 +0.100 C BRANCH 34 42 ATOM 41 C LIG 1 -7.622 -1.181 1.095 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -7.045 0.061 0.404 0.00 0.00 +0.001 C ATOM 43 C LIG 1 -8.170 0.869 -0.247 0.00 0.00 +0.009 C ENDBRANCH 34 42 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 8