REMARK Name = BDB026057 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.684 -0.838 0.369 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.286 0.493 0.099 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.007 0.924 0.412 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.931 0.049 1.010 0.00 0.00 +0.016 A ATOM 5 C LIG 1 0.519 -1.265 1.270 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.354 -2.138 1.853 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.766 -1.708 0.961 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.657 -3.793 -2.281 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.572 -2.665 -1.247 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.464 -2.877 -0.066 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.231 -4.155 0.608 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.317 -1.699 0.844 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.213 -1.773 2.085 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.845 -1.400 1.255 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.011 -1.218 0.040 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.086 -2.381 -0.875 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.308 0.508 1.320 0.00 0.00 -0.024 C ATOM 18 C LIG 1 3.445 -0.405 0.908 0.00 0.00 +0.146 C ATOM 19 N LIG 1 4.738 0.265 0.987 0.00 0.00 -0.263 N ATOM 20 C LIG 1 5.784 -0.293 0.271 0.00 0.00 +0.404 C ATOM 21 O LIG 1 5.646 -1.206 -0.535 0.00 0.00 -0.226 OA ATOM 22 C LIG 1 4.956 1.137 2.138 0.00 0.00 +0.115 C ATOM 23 C LIG 1 3.877 2.215 2.240 0.00 0.00 +0.046 C ATOM 24 C LIG 1 2.506 1.696 1.926 0.00 0.00 -0.020 C BRANCH 20 25 ATOM 25 O LIG 1 6.982 0.288 0.560 0.00 0.00 -0.444 OA BRANCH 25 26 ATOM 26 C LIG 1 8.151 -0.210 -0.140 0.00 0.00 +0.112 C ATOM 27 C LIG 1 8.181 -0.037 -1.692 0.00 0.00 +0.048 C ATOM 28 C LIG 1 8.869 1.322 -1.473 0.00 0.00 +0.008 C ATOM 29 C LIG 1 9.347 0.796 -0.109 0.00 0.00 +0.048 C ATOM 30 C LIG 1 8.558 -1.578 0.398 0.00 0.00 +0.056 C ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -2.271 1.306 -0.503 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.135 0.789 -0.663 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -2.175 2.619 -0.882 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -1.206 3.361 -0.779 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.420 3.119 -1.533 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -4.687 3.311 -0.837 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -5.748 3.785 -1.522 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -5.635 4.108 -2.966 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -6.596 4.525 -3.598 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -4.398 3.909 -3.526 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -4.314 4.146 -4.508 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -3.311 3.434 -2.834 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -4.765 3.011 0.627 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -5.932 3.436 1.180 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -4.702 1.676 0.861 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.769 3.594 1.336 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 7