REMARK Name = BDB037681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.308 -2.671 -0.468 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.296 -1.726 -0.154 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.071 -0.366 -0.072 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.355 0.222 -0.070 0.00 0.00 +0.090 A ATOM 5 N LIG 1 -3.317 -0.716 -0.107 0.00 0.00 -0.167 NA ATOM 6 C LIG 1 0.296 0.221 -0.076 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.320 -0.883 0.272 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.660 -1.898 0.067 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.026 -2.213 -0.469 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.954 -2.863 -0.964 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.508 0.905 -1.422 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.053 2.205 -1.428 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.298 2.878 -2.626 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.003 2.258 -3.831 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.245 2.899 -4.981 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.473 0.975 -3.859 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.232 0.298 -2.661 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.374 -3.016 0.581 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -2.725 -4.006 1.330 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -3.454 -5.078 1.852 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.830 -5.159 1.643 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.486 -4.160 0.925 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.764 -3.084 0.404 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.714 -0.507 0.036 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.263 -1.165 -0.511 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.328 0.484 0.760 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.743 1.141 1.615 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.768 0.724 0.476 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.568 1.260 1.494 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.932 1.515 1.275 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.482 1.219 0.018 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.684 0.700 -1.003 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.328 0.457 -0.779 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.801 2.058 2.382 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.110 2.791 3.300 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.420 1.068 3.082 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.793 2.874 1.928 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.665 -3.711 -2.697 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.577 -3.921 -1.190 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.722 1.690 -0.098 0.00 0.00 +0.131 C BRANCH 40 41 ATOM 41 N LIG 1 -3.902 1.840 -1.006 0.00 0.00 -0.274 N ATOM 42 H LIG 1 -4.545 1.057 -0.808 0.00 0.00 +0.158 HD BRANCH 41 43 ATOM 43 C LIG 1 -3.767 2.206 -2.285 0.00 0.00 +0.167 C ATOM 44 N LIG 1 -3.644 2.513 -3.392 0.00 0.00 -0.174 NA ENDBRANCH 41 43 ENDBRANCH 40 41 BRANCH 40 45 ATOM 45 C LIG 1 -3.086 2.202 1.303 0.00 0.00 +0.031 C BRANCH 45 46 ATOM 46 C LIG 1 -3.326 3.717 1.323 0.00 0.00 +0.030 C BRANCH 46 47 ATOM 47 C LIG 1 -3.569 4.243 2.732 0.00 0.00 +0.156 C BRANCH 47 48 ATOM 48 O LIG 1 -4.725 3.632 3.285 0.00 0.00 -0.395 OA ATOM 49 H LIG 1 -4.875 4.037 4.157 0.00 0.00 +0.209 HD ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 40 45 ENDBRANCH 4 40 TORSDOF 13