REMARK Name = BDB012014 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.008 -1.894 0.102 0.00 0.00 +0.177 C ATOM 2 C LIG 1 1.262 -1.593 0.895 0.00 0.00 +0.242 C ATOM 3 O LIG 1 2.004 -2.515 1.245 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.513 -0.269 1.232 0.00 0.00 -0.264 N ATOM 5 C LIG 1 0.480 0.712 1.427 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.566 1.012 0.506 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -1.473 2.027 0.881 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -1.379 2.726 2.088 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.370 2.424 2.978 0.00 0.00 +0.002 A ATOM 10 N LIG 1 -0.733 0.351 -0.771 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -1.092 1.034 -1.950 0.00 0.00 +0.252 C ATOM 12 O LIG 1 -0.442 0.962 -2.994 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 0.540 1.426 2.650 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -0.018 -0.887 -1.048 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -2.402 1.703 -2.052 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -2.508 3.013 -2.538 0.00 0.00 +0.064 A ATOM 17 C LIG 1 -3.779 3.590 -2.670 0.00 0.00 +0.019 A ATOM 18 C LIG 1 -4.925 2.862 -2.334 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -4.812 1.553 -1.868 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -3.554 0.967 -1.734 0.00 0.00 +0.014 A BRANCH 16 21 ATOM 21 C LIG 1 -1.351 3.801 -2.852 0.00 0.00 +0.100 C ATOM 22 N LIG 1 -0.439 4.486 -3.071 0.00 0.00 -0.191 NA ENDBRANCH 16 21 ENDBRANCH 11 15 BRANCH 1 24 ATOM 23 C LIG 1 -2.395 -2.373 0.407 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -1.189 -1.972 0.935 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -1.186 -1.472 1.815 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -2.513 -2.782 -0.747 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -3.586 -2.294 1.389 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -3.812 -3.692 1.962 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -5.942 -1.625 1.467 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -4.740 -1.736 0.658 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -4.917 -2.332 -0.155 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 4 32 ATOM 32 C LIG 1 2.898 0.067 1.618 0.00 0.00 +0.153 C BRANCH 32 33 ATOM 33 C LIG 1 3.837 0.107 0.411 0.00 0.00 +0.020 A ATOM 34 C LIG 1 4.835 -0.894 0.177 0.00 0.00 -0.010 A ATOM 35 C LIG 1 5.655 -0.780 -0.978 0.00 0.00 -0.016 A ATOM 36 C LIG 1 6.649 -1.734 -1.250 0.00 0.00 +0.023 A ATOM 37 C LIG 1 6.853 -2.811 -0.395 0.00 0.00 +0.018 A ATOM 38 C LIG 1 6.072 -2.954 0.739 0.00 0.00 +0.016 A ATOM 39 BR LIG 1 8.196 -4.083 -0.782 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 5.480 0.290 -1.860 0.00 0.00 +0.012 A ATOM 41 C LIG 1 4.514 1.264 -1.626 0.00 0.00 +0.046 A ATOM 42 C LIG 1 5.079 -2.008 1.018 0.00 0.00 +0.010 A ATOM 43 C LIG 1 3.694 1.181 -0.503 0.00 0.00 +0.125 A BRANCH 43 44 ATOM 44 O LIG 1 2.754 2.131 -0.191 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 2.265 2.931 -1.265 0.00 0.00 +0.277 C ENDBRANCH 43 44 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 8