REMARK Name = BDB011798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.631 1.768 0.415 0.00 0.00 +0.177 C ATOM 2 C LIG 1 0.471 1.566 -0.612 0.00 0.00 +0.242 C ATOM 3 O LIG 1 0.336 1.994 -1.764 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.603 0.885 -0.181 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.766 0.391 1.155 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.758 -0.326 1.856 0.00 0.00 +0.059 A ATOM 7 C LIG 1 1.058 -0.833 3.139 0.00 0.00 +0.044 A ATOM 8 C LIG 1 2.312 -0.653 3.728 0.00 0.00 +0.054 A ATOM 9 C LIG 1 3.294 0.055 3.043 0.00 0.00 +0.021 A ATOM 10 N LIG 1 -0.535 -0.629 1.305 0.00 0.00 -0.263 N ATOM 11 C LIG 1 -1.074 -1.926 1.457 0.00 0.00 +0.251 C ATOM 12 O LIG 1 -0.529 -2.882 2.003 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 3.021 0.567 1.772 0.00 0.00 +0.026 A ATOM 14 C LIG 1 -1.286 0.407 0.590 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -2.396 -2.205 0.855 0.00 0.00 +0.037 A ATOM 16 C LIG 1 -2.446 -2.851 -0.387 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -3.685 -3.114 -0.977 0.00 0.00 +0.019 A ATOM 18 C LIG 1 -4.869 -2.742 -0.322 0.00 0.00 +0.052 A ATOM 19 C LIG 1 -4.808 -2.114 0.933 0.00 0.00 +0.019 A ATOM 20 C LIG 1 -3.570 -1.851 1.529 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 -6.142 -3.001 -0.936 0.00 0.00 +0.099 C ATOM 22 N LIG 1 -7.171 -3.202 -1.438 0.00 0.00 -0.191 NA ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 24 ATOM 23 C LIG 1 -2.450 3.431 0.725 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -1.581 2.753 -0.101 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -1.721 2.792 -1.115 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -2.454 3.280 1.947 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -3.441 4.341 -0.034 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -4.032 5.383 0.931 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -5.363 4.150 -1.561 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -4.467 3.448 -0.648 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -5.024 3.028 0.109 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 8 32 ATOM 32 C LIG 1 2.582 -1.197 5.028 0.00 0.00 +0.099 C ATOM 33 N LIG 1 2.805 -1.633 6.082 0.00 0.00 -0.191 NA ENDBRANCH 8 32 BRANCH 4 34 ATOM 34 C LIG 1 2.684 0.683 -1.162 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 3.138 -0.764 -1.318 0.00 0.00 +0.020 A ATOM 36 C LIG 1 4.504 -1.171 -1.159 0.00 0.00 -0.009 A ATOM 37 C LIG 1 4.849 -2.548 -1.320 0.00 0.00 -0.003 A ATOM 38 C LIG 1 6.207 -2.943 -1.166 0.00 0.00 +0.026 A ATOM 39 C LIG 1 7.208 -2.019 -0.870 0.00 0.00 +0.016 A ATOM 40 C LIG 1 6.881 -0.684 -0.715 0.00 0.00 +0.002 A ATOM 41 BR LIG 1 6.790 -4.751 -1.359 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 3.821 -3.466 -1.635 0.00 0.00 +0.013 A ATOM 43 C LIG 1 2.501 -3.065 -1.813 0.00 0.00 +0.046 A ATOM 44 C LIG 1 5.556 -0.272 -0.862 0.00 0.00 +0.009 A ATOM 45 C LIG 1 2.172 -1.724 -1.685 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 0.862 -1.357 -1.877 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 0.564 -1.282 -3.272 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 9