REMARK Name = BDB040211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.007 0.715 -0.253 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.620 -0.445 0.197 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.163 -1.429 0.749 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.047 -0.315 -0.128 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.074 -1.206 0.127 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.365 -0.850 -0.284 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.574 0.393 -0.933 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.518 1.289 -1.185 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.248 0.906 -0.767 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.943 1.630 -0.886 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.014 2.598 -0.697 0.00 0.00 +0.044 A ATOM 12 N LIG 1 -1.712 2.236 -0.733 0.00 0.00 -0.237 NA ATOM 13 C LIG 1 -1.353 1.063 -0.170 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -2.290 0.242 0.450 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -3.652 0.596 0.514 0.00 0.00 -0.036 A ATOM 16 C LIG 1 -3.993 1.810 -0.100 0.00 0.00 +0.027 A BRANCH 15 17 ATOM 17 C LIG 1 -4.755 -0.380 1.222 0.00 0.00 +0.003 C ATOM 18 C LIG 1 -4.341 -0.930 2.648 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -5.036 0.302 3.256 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -5.925 0.343 1.999 0.00 0.00 +0.012 C BRANCH 17 21 ATOM 21 C LIG 1 -5.189 -1.409 0.156 0.00 0.00 +0.088 C BRANCH 21 22 ATOM 22 C LIG 1 -6.053 -2.524 0.633 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -5.617 -3.792 0.926 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -4.275 -4.301 0.847 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -6.718 -4.492 1.311 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -7.773 -3.715 1.253 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -7.357 -2.480 0.817 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 C LIG 1 -3.381 3.900 -1.367 0.00 0.00 +0.058 C BRANCH 28 30 ATOM 29 C LIG 1 -4.549 5.054 -3.267 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -4.016 3.713 -2.757 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -3.024 3.134 -3.769 0.00 0.00 +0.007 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 3.747 2.611 -1.868 0.00 0.00 +0.418 C ATOM 33 F LIG 1 3.424 3.666 -1.070 0.00 0.00 -0.166 F ATOM 34 F LIG 1 5.034 2.813 -2.259 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.988 2.748 -2.990 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 5.538 -1.771 -0.026 0.00 0.00 +0.116 C BRANCH 36 37 ATOM 37 N LIG 1 6.435 -1.177 0.964 0.00 0.00 -0.307 NA ATOM 38 H LIG 1 5.931 -1.089 1.846 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 7.718 -1.896 1.079 0.00 0.00 +0.017 C ATOM 40 C LIG 1 8.624 -1.046 2.019 0.00 0.00 +0.022 C ATOM 41 C LIG 1 9.138 -0.286 0.779 0.00 0.00 +0.004 C ATOM 42 C LIG 1 8.662 -1.474 -0.082 0.00 0.00 +0.022 C ATOM 43 C LIG 1 7.607 -3.361 1.446 0.00 0.00 +0.027 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 10