REMARK Name = BDB037613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.515 -2.409 0.998 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.542 -1.488 1.032 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.387 -0.119 0.924 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.691 0.437 0.896 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.609 -0.538 0.987 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.940 0.542 0.801 0.00 0.00 +0.084 C ATOM 7 C LIG 1 2.017 -0.391 1.393 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.902 -1.680 1.161 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.839 -1.900 1.055 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.818 -2.651 0.981 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.042 1.867 0.818 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.222 2.230 0.183 0.00 0.00 -0.278 N ATOM 13 C LIG 1 -3.778 3.567 0.385 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -5.149 3.491 -0.294 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -4.919 2.521 -1.438 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -3.949 1.482 -0.851 0.00 0.00 +0.075 C ATOM 17 C LIG 1 -3.079 0.928 -1.980 0.00 0.00 +0.028 C ATOM 18 O LIG 1 -1.315 2.720 1.328 0.00 0.00 -0.268 OA BRANCH 13 19 ATOM 19 C LIG 1 -3.952 3.956 1.802 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -4.131 4.272 2.906 0.00 0.00 -0.195 NA ENDBRANCH 13 19 ENDBRANCH 4 11 BRANCH 6 21 ATOM 21 C LIG 1 1.025 0.988 -0.653 0.00 0.00 -0.037 A ATOM 22 C LIG 1 1.095 2.366 -0.939 0.00 0.00 +0.007 A ATOM 23 C LIG 1 1.145 2.826 -2.256 0.00 0.00 +0.038 A ATOM 24 C LIG 1 1.126 1.913 -3.301 0.00 0.00 +0.123 A ATOM 25 F LIG 1 1.169 2.355 -4.565 0.00 0.00 -0.205 F ATOM 26 C LIG 1 1.060 0.550 -3.053 0.00 0.00 +0.038 A ATOM 27 C LIG 1 1.008 0.088 -1.735 0.00 0.00 +0.007 A ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 C LIG 1 -2.655 -2.860 1.574 0.00 0.00 +0.114 C ATOM 29 C LIG 1 -3.267 -3.584 0.366 0.00 0.00 +0.055 C ATOM 30 C LIG 1 -4.520 -4.360 0.749 0.00 0.00 +0.162 C ATOM 31 O LIG 1 -4.379 -4.864 2.072 0.00 0.00 -0.380 OA ATOM 32 C LIG 1 -4.433 -3.832 3.060 0.00 0.00 +0.162 C ATOM 33 C LIG 1 -3.746 -2.546 2.612 0.00 0.00 +0.055 C ENDBRANCH 8 28 BRANCH 7 34 ATOM 34 N LIG 1 3.394 0.114 1.301 0.00 0.00 -0.299 N ATOM 35 H LIG 1 3.703 0.732 2.038 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 4.122 0.084 0.133 0.00 0.00 +0.245 C ATOM 37 O LIG 1 3.760 -0.465 -0.898 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 5.420 0.808 0.156 0.00 0.00 +0.037 A ATOM 39 C LIG 1 5.848 1.441 -1.018 0.00 0.00 +0.025 A ATOM 40 C LIG 1 7.062 2.146 -1.048 0.00 0.00 +0.056 A ATOM 41 C LIG 1 7.850 2.184 0.113 0.00 0.00 +0.012 A ATOM 42 C LIG 1 7.433 1.540 1.280 0.00 0.00 +0.001 A ATOM 43 C LIG 1 6.220 0.850 1.303 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 7.523 2.813 -2.320 0.00 0.00 +0.417 C ATOM 45 F LIG 1 6.502 3.369 -3.029 0.00 0.00 -0.166 F ATOM 46 F LIG 1 8.412 3.823 -2.100 0.00 0.00 -0.166 F ATOM 47 F LIG 1 8.144 1.948 -3.167 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 7 34 BRANCH 1 49 ATOM 48 C LIG 1 0.367 -4.027 -0.864 0.00 0.00 +0.025 C ATOM 49 C LIG 1 0.402 -3.825 0.645 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 8