REMARK Name = BDB030725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.388 0.410 0.974 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.846 -0.391 -0.060 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.462 -0.554 -0.180 0.00 0.00 +0.056 A ATOM 4 C LIG 1 0.406 0.077 0.730 0.00 0.00 +0.104 A ATOM 5 C LIG 1 -0.137 0.865 1.747 0.00 0.00 +0.151 A ATOM 6 F LIG 1 0.632 1.495 2.645 0.00 0.00 -0.203 F ATOM 7 C LIG 1 -1.516 1.033 1.870 0.00 0.00 +0.065 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -6.519 -0.465 3.562 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.918 0.149 2.293 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -6.428 1.524 2.002 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.236 2.457 3.114 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.801 1.992 0.728 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.274 3.382 0.292 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -4.245 1.924 0.729 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.799 0.544 1.047 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.364 0.046 2.324 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 N LIG 1 1.807 -0.098 0.594 0.00 0.00 -0.216 N ATOM 18 N LIG 1 2.327 -0.862 -0.403 0.00 0.00 -0.060 NA ATOM 19 N LIG 1 3.648 -0.857 -0.303 0.00 0.00 -0.124 NA ATOM 20 C LIG 1 3.989 -0.080 0.771 0.00 0.00 +0.167 A ATOM 21 C LIG 1 2.837 0.409 1.349 0.00 0.00 +0.149 A BRANCH 20 22 ATOM 22 C LIG 1 5.362 0.161 1.187 0.00 0.00 +0.266 C ATOM 23 N LIG 1 6.295 -0.484 0.403 0.00 0.00 -0.307 N ATOM 24 H LIG 1 5.941 -0.928 -0.441 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 5.651 0.880 2.138 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 7.724 -0.238 0.533 0.00 0.00 +0.076 C ATOM 27 C LIG 1 8.108 1.076 -0.160 0.00 0.00 +0.037 C ATOM 28 C LIG 1 9.564 1.041 -0.612 0.00 0.00 +0.086 C ATOM 29 N LIG 1 9.791 0.001 -1.624 0.00 0.00 -0.305 NA ATOM 30 C LIG 1 11.216 -0.296 -1.751 0.00 0.00 +0.104 C ATOM 31 C LIG 1 8.986 -1.212 -1.432 0.00 0.00 +0.086 C ATOM 32 C LIG 1 8.540 -1.429 0.012 0.00 0.00 +0.037 C ENDBRANCH 23 26 ENDBRANCH 20 22 ENDBRANCH 4 17 BRANCH 2 33 ATOM 33 N LIG 1 -2.796 -0.979 -0.924 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.746 -0.714 -0.662 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 -2.574 -1.866 -1.948 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -1.511 -2.362 -2.293 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.790 -2.300 -2.661 0.00 0.00 +0.067 A ATOM 38 C LIG 1 -4.676 -1.429 -3.307 0.00 0.00 +0.071 A ATOM 39 C LIG 1 -5.805 -1.982 -3.933 0.00 0.00 +0.053 A ATOM 40 C LIG 1 -5.977 -3.356 -3.905 0.00 0.00 +0.130 A ATOM 41 CL LIG 1 -7.335 -4.089 -4.649 0.00 0.00 -0.062 Cl ATOM 42 N LIG 1 -5.123 -4.212 -3.314 0.00 0.00 -0.243 NA ATOM 43 C LIG 1 -4.038 -3.667 -2.715 0.00 0.00 +0.126 A BRANCH 38 44 ATOM 44 C LIG 1 -4.443 0.053 -3.350 0.00 0.00 +0.418 C ATOM 45 F LIG 1 -5.214 0.683 -4.280 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.163 0.397 -3.641 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.747 0.648 -2.165 0.00 0.00 -0.166 F ENDBRANCH 38 44 ENDBRANCH 35 37 ENDBRANCH 2 33 TORSDOF 7