REMARK Name = BDB035291 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.576 -0.547 0.353 0.00 0.00 -0.266 N ATOM 2 C LIG 1 -0.486 -0.115 -0.500 0.00 0.00 +0.281 A ATOM 3 O LIG 1 -0.461 -0.033 -1.724 0.00 0.00 -0.265 OA ATOM 4 C LIG 1 -1.659 0.326 0.223 0.00 0.00 +0.113 A ATOM 5 C LIG 1 -1.792 0.355 1.591 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -3.069 0.870 1.898 0.00 0.00 +0.033 A ATOM 7 C LIG 1 -3.698 1.141 0.694 0.00 0.00 +0.031 A ATOM 8 C LIG 1 -0.700 -0.101 2.390 0.00 0.00 -0.018 A ATOM 9 N LIG 1 -2.823 0.803 -0.317 0.00 0.00 -0.353 N ATOM 10 H LIG 1 -3.019 0.874 -1.309 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 0.421 -0.513 1.755 0.00 0.00 +0.100 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 4.172 -1.441 -0.194 0.00 0.00 -0.012 A ATOM 13 C LIG 1 3.002 -0.961 0.408 0.00 0.00 +0.055 A ATOM 14 C LIG 1 1.782 -1.033 -0.263 0.00 0.00 +0.141 A ATOM 15 N LIG 1 1.717 -1.577 -1.495 0.00 0.00 -0.234 NA ATOM 16 C LIG 1 2.826 -2.070 -2.096 0.00 0.00 +0.047 A ATOM 17 C LIG 1 4.061 -2.016 -1.461 0.00 0.00 +0.032 A BRANCH 12 19 ATOM 18 C LIG 1 6.590 -0.663 -0.079 0.00 0.00 +0.047 A ATOM 19 C LIG 1 5.476 -1.328 0.486 0.00 0.00 -0.005 A ATOM 20 C LIG 1 5.650 -1.927 1.749 0.00 0.00 +0.012 A ATOM 21 C LIG 1 6.880 -1.876 2.411 0.00 0.00 +0.039 A ATOM 22 C LIG 1 7.957 -1.233 1.815 0.00 0.00 +0.124 A ATOM 23 F LIG 1 9.135 -1.194 2.450 0.00 0.00 -0.205 F ATOM 24 C LIG 1 7.829 -0.631 0.574 0.00 0.00 +0.052 A BRANCH 18 26 ATOM 25 O LIG 1 7.238 -0.407 -2.307 0.00 0.00 -0.270 OA ATOM 26 C LIG 1 6.526 0.005 -1.397 0.00 0.00 +0.247 C ATOM 27 N LIG 1 5.660 1.063 -1.517 0.00 0.00 -0.292 N ATOM 28 C LIG 1 5.239 2.034 -0.516 0.00 0.00 +0.146 C ATOM 29 C LIG 1 4.771 2.913 -1.690 0.00 0.00 +0.200 C ATOM 30 F LIG 1 5.095 4.225 -1.614 0.00 0.00 -0.242 F ATOM 31 C LIG 1 5.654 2.042 -2.598 0.00 0.00 +0.146 C ENDBRANCH 18 26 ENDBRANCH 12 19 BRANCH 16 32 ATOM 32 C LIG 1 2.696 -2.660 -3.480 0.00 0.00 +0.038 C ATOM 33 C LIG 1 2.906 -4.142 -3.694 0.00 0.00 +0.010 C ATOM 34 C LIG 1 1.529 -3.561 -3.811 0.00 0.00 +0.010 C ENDBRANCH 16 32 ENDBRANCH 1 14 BRANCH 8 35 ATOM 35 C LIG 1 -0.864 -0.065 3.856 0.00 0.00 +0.021 C ATOM 36 C LIG 1 -1.860 -0.989 4.516 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -0.393 -1.222 4.706 0.00 0.00 +0.009 C ENDBRANCH 8 35 BRANCH 7 38 ATOM 38 C LIG 1 -5.049 1.704 0.394 0.00 0.00 +0.134 C BRANCH 38 39 ATOM 39 N LIG 1 -5.748 0.786 -0.497 0.00 0.00 -0.305 NA ATOM 40 H LIG 1 -5.706 -0.145 -0.081 0.00 0.00 +0.123 HD BRANCH 39 41 ATOM 41 C LIG 1 -7.150 1.119 -0.757 0.00 0.00 +0.082 C ATOM 42 C LIG 1 -7.578 2.572 -1.063 0.00 0.00 +0.131 C ATOM 43 C LIG 1 -9.099 2.444 -1.087 0.00 0.00 +0.033 C ATOM 44 C LIG 1 -9.427 1.436 0.023 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -8.118 0.711 0.359 0.00 0.00 +0.021 C BRANCH 42 46 ATOM 46 O LIG 1 -7.230 3.482 -0.019 0.00 0.00 -0.390 OA ATOM 47 H LIG 1 -7.523 4.366 -0.301 0.00 0.00 +0.210 HD ENDBRANCH 42 46 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 7 38 TORSDOF 9