REMARK Name = BDB062691 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.953 -0.067 1.245 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.128 -0.154 -0.054 0.00 0.00 +0.060 C ATOM 3 C LIG 1 -1.166 -0.945 0.431 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.471 -2.012 1.372 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.740 -1.382 1.906 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.746 -1.265 2.918 0.00 0.00 +0.123 HD ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.932 -1.716 -0.685 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -1.258 -2.553 -1.600 0.00 0.00 +0.129 A ATOM 9 F LIG 1 0.073 -2.690 -1.545 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -1.917 -3.275 -2.594 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -3.296 -3.190 -2.696 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -4.125 -4.071 -3.916 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -4.008 -2.398 -1.806 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.335 -1.678 -0.809 0.00 0.00 +0.008 A ENDBRANCH 3 7 BRANCH 2 15 ATOM 15 C LIG 1 -0.086 1.073 -0.950 0.00 0.00 -0.023 A ATOM 16 C LIG 1 -0.017 2.433 -0.588 0.00 0.00 +0.044 A ATOM 17 CL LIG 1 0.355 3.013 0.994 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 -0.251 3.444 -1.537 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -0.544 3.135 -2.860 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -0.593 1.808 -3.251 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -0.360 0.800 -2.313 0.00 0.00 +0.005 A ENDBRANCH 2 15 BRANCH 1 24 ATOM 22 N LIG 1 2.989 0.525 -0.063 0.00 0.00 -0.281 N ATOM 23 H LIG 1 2.350 0.644 -0.841 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 2.483 0.192 1.175 0.00 0.00 +0.235 C ATOM 25 O LIG 1 3.158 0.121 2.206 0.00 0.00 -0.274 OA BRANCH 22 27 ATOM 26 C LIG 1 4.545 1.242 -1.748 0.00 0.00 +0.142 A ATOM 27 C LIG 1 4.325 0.813 -0.420 0.00 0.00 +0.076 A ATOM 28 C LIG 1 5.408 0.683 0.453 0.00 0.00 +0.028 A ATOM 29 C LIG 1 6.701 0.993 0.024 0.00 0.00 +0.017 A ATOM 30 C LIG 1 6.910 1.447 -1.282 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.837 1.555 -2.174 0.00 0.00 +0.062 A BRANCH 26 33 ATOM 32 C LIG 1 3.584 1.767 -3.872 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.416 1.319 -2.532 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 30 34 ATOM 34 C LIG 1 8.264 1.792 -1.772 0.00 0.00 +0.337 C ATOM 35 O LIG 1 8.641 1.544 -2.904 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 9.009 2.452 -0.862 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 8.528 2.728 -0.059 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 22 27 ENDBRANCH 1 24 BRANCH 3 38 ATOM 38 C LIG 1 -2.104 -0.016 1.308 0.00 0.00 +0.095 C BRANCH 38 39 ATOM 39 N LIG 1 -2.637 1.159 0.621 0.00 0.00 -0.311 NA ATOM 40 H LIG 1 -2.998 0.938 -0.305 0.00 0.00 +0.122 HD BRANCH 39 41 ATOM 41 C LIG 1 -3.640 1.868 1.403 0.00 0.00 +0.116 C BRANCH 41 42 ATOM 42 C LIG 1 -4.105 3.094 0.661 0.00 0.00 -0.031 A ATOM 43 C LIG 1 -3.389 4.292 0.747 0.00 0.00 +0.024 A ATOM 44 C LIG 1 -3.830 5.385 0.019 0.00 0.00 +0.111 A ATOM 45 N LIG 1 -4.919 5.368 -0.778 0.00 0.00 -0.263 NA ATOM 46 C LIG 1 -5.592 4.201 -0.854 0.00 0.00 +0.111 A ATOM 47 C LIG 1 -5.230 3.052 -0.168 0.00 0.00 +0.024 A ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 3 38 BRANCH 4 48 ATOM 48 C LIG 1 -1.373 -2.635 2.463 0.00 0.00 +0.025 C BRANCH 48 49 ATOM 49 C LIG 1 -0.912 -3.976 3.111 0.00 0.00 -0.036 C ATOM 50 C LIG 1 -1.964 -4.368 4.171 0.00 0.00 +0.010 C ATOM 51 C LIG 1 0.450 -3.862 3.809 0.00 0.00 +0.010 C ATOM 52 C LIG 1 -0.849 -5.101 2.062 0.00 0.00 +0.010 C ENDBRANCH 48 49 ENDBRANCH 4 48 TORSDOF 13