REMARK Name = BDB030905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.968 -2.068 -1.216 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -1.290 -2.877 -2.281 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -2.479 -2.558 -2.896 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -3.275 -1.536 -2.524 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -2.872 -0.799 -1.486 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -1.736 -1.028 -0.825 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.454 0.197 0.901 0.00 0.00 +0.052 A ATOM 8 C LIG 1 3.276 -1.159 1.250 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 4.500 -2.070 2.385 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 2.161 -1.847 0.745 0.00 0.00 +0.063 A ATOM 11 C LIG 1 1.225 -1.239 -0.090 0.00 0.00 +0.010 A ATOM 12 C LIG 1 0.237 -2.223 -0.417 0.00 0.00 +0.026 A ATOM 13 C LIG 1 0.576 -3.378 0.258 0.00 0.00 +0.093 A ATOM 14 C LIG 1 1.412 0.115 -0.431 0.00 0.00 +0.012 A ATOM 15 N LIG 1 1.746 -3.148 0.932 0.00 0.00 -0.359 N ATOM 16 H LIG 1 2.232 -3.821 1.511 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 2.521 0.816 0.068 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 4.965 2.171 1.228 0.00 0.00 +0.404 C ATOM 19 N LIG 1 4.578 0.877 1.416 0.00 0.00 -0.250 N ATOM 20 H LIG 1 5.200 0.348 2.013 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 4.414 3.034 0.563 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 6.641 3.693 1.822 0.00 0.00 +0.282 C ATOM 23 O LIG 1 6.115 2.369 1.927 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 -0.458 -4.004 -2.767 0.00 0.00 +0.421 C ATOM 25 F LIG 1 -0.516 -5.098 -1.957 0.00 0.00 -0.166 F ATOM 26 F LIG 1 0.861 -3.699 -2.907 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -0.848 -4.454 -3.996 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -3.703 0.252 -1.128 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -4.292 0.415 -1.938 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.014 1.433 -0.604 0.00 0.00 +0.090 C ATOM 31 C LIG 1 -2.774 1.325 0.925 0.00 0.00 +0.071 C ATOM 32 C LIG 1 -4.146 1.682 1.502 0.00 0.00 +0.020 C ATOM 33 C LIG 1 -4.706 2.764 0.584 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -3.928 2.663 -0.730 0.00 0.00 +0.024 C BRANCH 31 35 ATOM 35 N LIG 1 -1.763 2.288 1.393 0.00 0.00 -0.326 NA ATOM 36 H LIG 1 -1.694 2.223 2.409 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 -0.852 1.990 1.042 0.00 0.00 +0.119 HD ENDBRANCH 31 35 ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 7