REMARK Name = BDB026044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.095 0.101 -0.229 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.754 -0.842 -1.229 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.406 -1.045 -1.597 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.348 -0.425 -0.918 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.696 0.409 0.147 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.249 1.034 0.866 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -2.028 0.670 0.481 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -6.684 2.117 2.607 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -6.272 1.668 1.201 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -6.405 2.796 0.241 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -7.801 2.996 -0.159 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.536 2.631 -0.955 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.373 3.628 -0.851 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -5.025 1.188 -1.226 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -4.415 0.539 -0.038 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.823 1.107 1.264 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 1.054 -0.672 -1.298 0.00 0.00 -0.023 C ATOM 18 C LIG 1 2.222 -0.253 -0.435 0.00 0.00 +0.143 C ATOM 19 N LIG 1 3.343 -0.849 -1.141 0.00 0.00 -0.292 N ATOM 20 C LIG 1 2.998 -1.312 -2.465 0.00 0.00 +0.136 C ATOM 21 C LIG 1 1.503 -1.252 -2.426 0.00 0.00 -0.002 C BRANCH 19 22 ATOM 22 C LIG 1 4.615 -0.415 -0.881 0.00 0.00 +0.218 A ATOM 23 N LIG 1 4.841 0.290 0.240 0.00 0.00 -0.222 NA ATOM 24 C LIG 1 6.106 0.685 0.488 0.00 0.00 +0.120 A ATOM 25 C LIG 1 7.173 0.406 -0.335 0.00 0.00 +0.003 A ATOM 26 C LIG 1 6.841 -0.308 -1.463 0.00 0.00 +0.120 A ATOM 27 N LIG 1 5.592 -0.727 -1.751 0.00 0.00 -0.222 NA BRANCH 25 28 ATOM 28 C LIG 1 8.567 0.887 -0.064 0.00 0.00 +0.122 C BRANCH 28 29 ATOM 29 N LIG 1 9.008 0.661 1.322 0.00 0.00 -0.294 NA ATOM 30 C LIG 1 10.256 1.399 1.622 0.00 0.00 +0.113 C ATOM 31 C LIG 1 11.516 0.781 0.993 0.00 0.00 +0.175 C ATOM 32 O LIG 1 11.670 -0.591 1.374 0.00 0.00 -0.377 OA ATOM 33 C LIG 1 10.516 -1.357 1.014 0.00 0.00 +0.175 C ATOM 34 C LIG 1 9.235 -0.771 1.633 0.00 0.00 +0.113 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 35 ATOM 35 N LIG 1 -3.682 -1.632 -1.941 0.00 0.00 -0.280 N ATOM 36 H LIG 1 -3.415 -1.915 -2.876 0.00 0.00 +0.155 HD ATOM 37 C LIG 1 -4.870 -2.196 -1.579 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -5.601 -2.657 -2.461 0.00 0.00 -0.270 OA BRANCH 37 39 ATOM 39 C LIG 1 -5.264 -2.354 -0.150 0.00 0.00 +0.065 A ATOM 40 C LIG 1 -4.484 -3.059 0.865 0.00 0.00 +0.073 A ATOM 41 C LIG 1 -4.968 -3.144 2.122 0.00 0.00 +0.083 A ATOM 42 C LIG 1 -6.287 -2.564 2.471 0.00 0.00 +0.249 A ATOM 43 O LIG 1 -6.711 -2.588 3.619 0.00 0.00 -0.268 OA ATOM 44 N LIG 1 -6.996 -2.034 1.426 0.00 0.00 -0.328 N ATOM 45 H LIG 1 -7.918 -1.679 1.650 0.00 0.00 +0.168 HD ATOM 46 C LIG 1 -6.505 -1.931 0.148 0.00 0.00 +0.099 A BRANCH 40 47 ATOM 47 C LIG 1 -3.226 -3.781 0.494 0.00 0.00 +0.418 C ATOM 48 F LIG 1 -3.234 -4.270 -0.772 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -2.128 -2.995 0.619 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -3.009 -4.855 1.305 0.00 0.00 -0.166 F ENDBRANCH 40 47 ENDBRANCH 37 39 ENDBRANCH 2 35 TORSDOF 8