REMARK Name = BDB037444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.312 -2.527 -0.520 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.923 -1.304 -0.176 0.00 0.00 +0.137 A ATOM 3 C LIG 1 -0.601 -0.556 0.947 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -1.089 0.749 0.668 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -1.744 0.755 -0.493 0.00 0.00 -0.149 NA ATOM 6 C LIG 1 0.230 -1.219 1.998 0.00 0.00 +0.085 C ATOM 7 C LIG 1 1.394 -1.925 1.280 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.883 -0.547 -0.836 0.00 0.00 -0.216 N ATOM 9 C LIG 1 0.818 -2.933 0.245 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.428 -3.977 -0.003 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.497 -0.278 3.153 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.551 -0.001 4.059 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.361 0.856 5.146 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.882 1.435 5.348 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.070 2.252 6.393 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.936 1.170 4.486 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.748 0.314 3.396 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.973 -0.922 -1.662 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.589 -2.168 -1.510 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.682 -2.509 -2.309 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.176 -1.600 -3.244 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.591 -0.341 -3.371 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.499 0.005 -2.574 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 N LIG 1 -0.837 1.887 1.401 0.00 0.00 -0.265 N ATOM 25 H LIG 1 -0.098 1.841 2.087 0.00 0.00 +0.157 HD ATOM 26 C LIG 1 -1.257 3.177 1.192 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -0.590 4.078 1.706 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.515 3.395 0.447 0.00 0.00 +0.011 C ATOM 29 C LIG 1 -3.907 2.820 0.452 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -4.238 3.920 -0.582 0.00 0.00 +0.032 C ATOM 31 C LIG 1 -2.868 4.483 -0.264 0.00 0.00 -0.018 C ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 7 32 ATOM 32 N LIG 1 2.281 -1.027 0.515 0.00 0.00 -0.299 N ATOM 33 H LIG 1 1.872 -0.578 -0.295 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 3.648 -1.212 0.521 0.00 0.00 +0.245 C ATOM 35 O LIG 1 4.221 -1.963 1.299 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 4.425 -0.442 -0.489 0.00 0.00 +0.037 A ATOM 37 C LIG 1 3.985 0.793 -0.987 0.00 0.00 +0.025 A ATOM 38 C LIG 1 4.747 1.487 -1.945 0.00 0.00 +0.056 A ATOM 39 C LIG 1 5.965 0.936 -2.376 0.00 0.00 +0.012 A ATOM 40 C LIG 1 6.411 -0.285 -1.869 0.00 0.00 +0.001 A ATOM 41 C LIG 1 5.645 -0.970 -0.927 0.00 0.00 +0.013 A BRANCH 38 42 ATOM 42 C LIG 1 4.281 2.825 -2.466 0.00 0.00 +0.417 C ATOM 43 F LIG 1 4.778 3.124 -3.698 0.00 0.00 -0.166 F ATOM 44 F LIG 1 2.926 2.895 -2.586 0.00 0.00 -0.166 F ATOM 45 F LIG 1 4.642 3.852 -1.652 0.00 0.00 -0.166 F ENDBRANCH 38 42 ENDBRANCH 34 36 ENDBRANCH 7 32 BRANCH 1 47 ATOM 46 C LIG 1 -1.109 -4.660 -1.558 0.00 0.00 +0.025 C ATOM 47 C LIG 1 -0.526 -3.267 -1.767 0.00 0.00 +0.112 C ENDBRANCH 1 47 TORSDOF 8