REMARK Name = BDB034628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.606 -0.502 -0.489 0.00 0.00 +0.267 C ATOM 2 N LIG 1 0.145 -1.626 -0.899 0.00 0.00 -0.292 N ATOM 3 O LIG 1 -0.198 0.652 -0.668 0.00 0.00 -0.268 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 1.579 -1.371 -1.207 0.00 0.00 +0.091 C ATOM 5 C LIG 1 2.393 -1.442 0.106 0.00 0.00 +0.037 C ATOM 6 C LIG 1 3.897 -1.634 -0.125 0.00 0.00 +0.091 C ATOM 7 C LIG 1 4.187 -2.805 -1.092 0.00 0.00 +0.093 C ATOM 8 N LIG 1 3.010 -3.345 -1.791 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 3.330 -3.927 -2.565 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 2.204 -2.240 -2.326 0.00 0.00 +0.103 C BRANCH 6 11 ATOM 11 C LIG 1 4.524 -0.323 -0.614 0.00 0.00 +0.220 C ATOM 12 N LIG 1 4.856 0.640 0.337 0.00 0.00 -0.301 N ATOM 13 C LIG 1 4.757 0.448 1.784 0.00 0.00 +0.110 C ATOM 14 C LIG 1 5.234 1.657 2.579 0.00 0.00 +0.051 C ATOM 15 C LIG 1 6.601 2.118 2.074 0.00 0.00 +0.130 C ATOM 16 C LIG 1 6.585 2.395 0.562 0.00 0.00 +0.051 C ATOM 17 C LIG 1 5.292 1.958 -0.119 0.00 0.00 +0.110 C ATOM 18 O LIG 1 4.684 -0.118 -1.819 0.00 0.00 -0.275 OA BRANCH 15 19 ATOM 19 O LIG 1 6.954 3.295 2.801 0.00 0.00 -0.288 OA BRANCH 19 20 ATOM 20 C LIG 1 8.354 3.467 2.902 0.00 0.00 +0.525 C ATOM 21 F LIG 1 8.926 3.474 1.682 0.00 0.00 -0.144 F ATOM 22 F LIG 1 8.611 4.641 3.510 0.00 0.00 -0.144 F ATOM 23 F LIG 1 8.887 2.470 3.637 0.00 0.00 -0.144 F ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 25 ATOM 24 C LIG 1 -3.002 0.216 -0.226 0.00 0.00 +0.059 A ATOM 25 C LIG 1 -1.946 -0.635 0.172 0.00 0.00 +0.146 A ATOM 26 N LIG 1 -2.023 -1.529 1.195 0.00 0.00 -0.248 NA ATOM 27 C LIG 1 -3.217 -1.637 1.815 0.00 0.00 +0.115 A ATOM 28 C LIG 1 -4.355 -0.902 1.493 0.00 0.00 -0.024 A ATOM 29 C LIG 1 -4.216 0.018 0.440 0.00 0.00 +0.030 A BRANCH 28 30 ATOM 30 C LIG 1 -5.667 -1.103 2.207 0.00 0.00 +0.021 C ATOM 31 C LIG 1 -5.746 -0.947 3.708 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -6.385 0.077 2.820 0.00 0.00 +0.009 C ENDBRANCH 28 30 BRANCH 24 33 ATOM 33 N LIG 1 -2.852 1.120 -1.312 0.00 0.00 -0.339 N ATOM 34 H LIG 1 -1.853 1.361 -1.407 0.00 0.00 +0.146 HD BRANCH 33 37 ATOM 35 C LIG 1 -5.647 2.985 -1.676 0.00 0.00 +0.121 C ATOM 36 C LIG 1 -4.331 3.114 -0.870 0.00 0.00 +0.054 C ATOM 37 C LIG 1 -3.682 2.145 -1.864 0.00 0.00 +0.075 C ATOM 38 C LIG 1 -5.070 1.718 -2.353 0.00 0.00 +0.054 C BRANCH 35 40 ATOM 39 C LIG 1 -6.524 5.231 -1.982 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -5.956 4.073 -2.578 0.00 0.00 -0.380 OA ENDBRANCH 35 40 ENDBRANCH 33 37 ENDBRANCH 24 33 ENDBRANCH 1 25 BRANCH 2 41 ATOM 41 C LIG 1 -0.308 -3.026 -0.786 0.00 0.00 +0.111 C BRANCH 41 42 ATOM 42 C LIG 1 -1.075 -3.560 -2.016 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -2.430 -2.888 -2.231 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -1.274 -5.073 -1.873 0.00 0.00 +0.009 C ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 11