REMARK Name = BDB011965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.467 1.269 -1.065 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.883 1.020 -0.596 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -2.531 1.975 -0.137 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -2.417 -0.262 -0.701 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.814 -1.397 -1.391 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.423 -1.670 -1.578 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.070 -2.890 -2.217 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.003 -3.788 -2.727 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.341 -3.499 -2.609 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.685 -0.872 -1.093 0.00 0.00 -0.263 N ATOM 11 C LIG 1 1.970 -0.958 -1.678 0.00 0.00 +0.251 C ATOM 12 O LIG 1 2.211 -1.348 -2.818 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -2.728 -2.329 -1.956 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.398 0.298 -0.279 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.135 -0.581 -0.838 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.272 -1.098 0.455 0.00 0.00 +0.013 A ATOM 17 C LIG 1 4.380 -0.744 1.228 0.00 0.00 +0.007 A ATOM 18 C LIG 1 5.360 0.126 0.722 0.00 0.00 -0.019 A ATOM 19 C LIG 1 5.217 0.618 -0.587 0.00 0.00 +0.007 A ATOM 20 C LIG 1 4.114 0.262 -1.366 0.00 0.00 +0.013 A BRANCH 18 21 ATOM 21 C LIG 1 6.576 0.506 1.538 0.00 0.00 +0.141 C ATOM 22 C LIG 1 7.722 -0.474 1.318 0.00 0.00 +0.043 C BRANCH 21 23 ATOM 23 O LIG 1 6.248 0.536 2.926 0.00 0.00 -0.387 OA ATOM 24 H LIG 1 7.029 0.875 3.394 0.00 0.00 +0.210 HD ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 26 ATOM 25 C LIG 1 0.977 3.279 -1.305 0.00 0.00 +0.230 C ATOM 26 N LIG 1 -0.142 2.672 -0.787 0.00 0.00 -0.301 N ATOM 27 H LIG 1 -0.868 3.221 -0.335 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 1.802 2.671 -1.984 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 1.084 4.791 -1.004 0.00 0.00 +0.137 C ATOM 30 C LIG 1 0.425 5.543 -2.161 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 2.764 6.532 -0.592 0.00 0.00 +0.101 C ATOM 32 N LIG 1 2.504 5.118 -0.785 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 3.045 4.756 -1.575 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 4 34 ATOM 34 C LIG 1 -3.757 -0.422 -0.079 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 -3.864 -1.535 0.961 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.875 -2.551 0.911 0.00 0.00 -0.009 A ATOM 37 C LIG 1 -4.867 -3.600 1.880 0.00 0.00 -0.003 A ATOM 38 C LIG 1 -5.853 -4.622 1.802 0.00 0.00 +0.026 A ATOM 39 C LIG 1 -6.840 -4.612 0.815 0.00 0.00 +0.016 A ATOM 40 C LIG 1 -6.873 -3.584 -0.110 0.00 0.00 +0.002 A ATOM 41 BR LIG 1 -5.929 -6.084 3.028 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 -3.876 -3.578 2.886 0.00 0.00 +0.013 A ATOM 43 C LIG 1 -2.941 -2.554 2.973 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -5.911 -2.574 -0.058 0.00 0.00 +0.009 A ATOM 45 C LIG 1 -2.960 -1.528 2.040 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 -2.034 -0.524 2.160 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 -2.412 0.393 3.189 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 9