REMARK Name = BDB042850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.250 -1.719 -1.752 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.038 -1.015 -1.744 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -1.725 -0.266 -2.829 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -2.583 -0.288 -3.859 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -3.732 -0.982 -3.909 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -4.074 -1.714 -2.833 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.136 -0.979 -0.697 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.167 -0.328 -0.906 0.00 0.00 +0.116 C ATOM 9 C LIG 1 1.072 -0.929 0.176 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.187 -1.868 -0.352 0.00 0.00 +0.094 C ATOM 11 N LIG 1 3.079 -0.671 -0.418 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.261 -0.073 0.672 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.128 -1.527 1.206 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.048 -1.992 0.349 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.463 -0.999 0.002 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 5.085 -2.054 -0.983 0.00 0.00 -0.000 C ATOM 17 C LIG 1 6.426 -2.602 -0.478 0.00 0.00 +0.009 C ATOM 18 C LIG 1 5.238 -1.543 -2.420 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.329 0.294 0.044 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.149 1.148 1.306 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 6.196 2.264 1.433 0.00 0.00 +0.081 C BRANCH 21 22 ATOM 22 N LIG 1 6.224 3.236 0.341 0.00 0.00 -0.308 NA ATOM 23 H LIG 1 6.323 2.768 -0.563 0.00 0.00 +0.122 HD BRANCH 22 24 ATOM 24 C LIG 1 5.035 4.120 0.314 0.00 0.00 +0.195 C BRANCH 24 25 ATOM 25 C LIG 1 5.012 5.173 -0.812 0.00 0.00 +0.402 C ATOM 26 F LIG 1 3.860 5.884 -0.772 0.00 0.00 -0.169 F ATOM 27 F LIG 1 5.082 4.584 -2.028 0.00 0.00 -0.169 F ATOM 28 F LIG 1 6.034 6.049 -0.711 0.00 0.00 -0.169 F ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -3.631 -2.477 -0.656 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 -5.514 -1.667 0.619 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -4.978 -2.501 -0.375 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -5.795 -3.440 -1.012 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -7.146 -3.524 -0.671 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -7.661 -2.697 0.325 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -8.953 -2.799 0.661 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -6.856 -1.779 0.988 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -4.595 0.600 1.027 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -4.633 -0.757 1.367 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -3.943 -1.267 2.248 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -3.564 1.423 1.691 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -2.910 2.447 0.762 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -4.121 2.092 2.950 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 -5.435 1.206 -1.254 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -5.643 1.278 0.248 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 14