REMARK Name = BDB061094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.442 -0.110 0.703 0.00 0.00 -0.293 N ATOM 2 C LIG 1 2.385 0.222 1.564 0.00 0.00 +0.243 C ATOM 3 O LIG 1 2.576 1.033 2.478 0.00 0.00 -0.273 OA ATOM 4 C LIG 1 1.021 -0.480 1.417 0.00 0.00 +0.217 C ATOM 5 C LIG 1 0.406 -0.305 0.020 0.00 0.00 +0.148 C ATOM 6 N LIG 1 -0.968 0.065 0.328 0.00 0.00 -0.254 N ATOM 7 C LIG 1 -1.020 0.352 1.653 0.00 0.00 +0.186 C ATOM 8 C LIG 1 -1.885 -0.003 -0.691 0.00 0.00 +0.189 C ATOM 9 N LIG 1 -1.745 -0.780 -1.733 0.00 0.00 -0.226 NA ATOM 10 C LIG 1 -0.669 -1.637 -1.717 0.00 0.00 +0.120 C ATOM 11 C LIG 1 0.378 -1.512 -0.880 0.00 0.00 +0.003 C ATOM 12 C LIG 1 1.454 -2.516 -0.775 0.00 0.00 +0.004 A ATOM 13 C LIG 1 2.800 -2.181 -0.553 0.00 0.00 -0.019 A ATOM 14 C LIG 1 3.727 -3.213 -0.310 0.00 0.00 +0.038 A ATOM 15 C LIG 1 3.318 -4.547 -0.328 0.00 0.00 +0.144 A ATOM 16 N LIG 1 2.022 -4.882 -0.558 0.00 0.00 -0.250 NA ATOM 17 C LIG 1 1.136 -3.877 -0.762 0.00 0.00 +0.120 A ATOM 18 N LIG 1 0.025 0.129 2.391 0.00 0.00 -0.261 NA ATOM 19 C LIG 1 3.310 -0.763 -0.602 0.00 0.00 +0.143 C ENDROOT BRANCH 15 20 ATOM 20 C LIG 1 4.345 -5.640 -0.056 0.00 0.00 +0.434 C ATOM 21 F LIG 1 3.953 -6.889 -0.434 0.00 0.00 -0.164 F ATOM 22 F LIG 1 4.673 -5.730 1.265 0.00 0.00 -0.164 F ATOM 23 F LIG 1 5.526 -5.413 -0.707 0.00 0.00 -0.164 F ENDBRANCH 15 20 BRANCH 8 24 ATOM 24 N LIG 1 -2.982 0.794 -0.519 0.00 0.00 -0.312 N ATOM 25 H LIG 1 -2.800 1.650 -0.009 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.948 0.976 -1.589 0.00 0.00 +0.142 C BRANCH 26 27 ATOM 27 C LIG 1 -5.143 1.719 -1.064 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -6.015 1.162 -0.133 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -5.961 -0.149 0.558 0.00 0.00 +0.080 C ATOM 30 C LIG 1 -7.364 -0.166 1.164 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -7.848 1.193 1.274 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 -7.101 1.878 0.352 0.00 0.00 +0.124 A ATOM 33 C LIG 1 -7.373 3.168 -0.055 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -6.520 3.746 -0.995 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -5.423 3.025 -1.488 0.00 0.00 +0.129 A ATOM 36 F LIG 1 -4.620 3.620 -2.381 0.00 0.00 -0.205 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 1 37 ATOM 37 C LIG 1 4.714 0.607 0.926 0.00 0.00 +0.142 C BRANCH 37 39 ATOM 38 C LIG 1 3.740 2.889 0.213 0.00 0.00 +0.042 C ATOM 39 C LIG 1 4.905 1.906 0.090 0.00 0.00 +0.076 C ATOM 40 C LIG 1 6.204 2.601 0.518 0.00 0.00 +0.042 C BRANCH 39 41 ATOM 41 O LIG 1 5.019 1.565 -1.302 0.00 0.00 -0.388 OA ATOM 42 H LIG 1 5.940 1.308 -1.480 0.00 0.00 +0.210 HD ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 7