REMARK Name = BDB025899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.421 -1.253 0.266 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.615 -0.087 0.295 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.781 -0.182 0.268 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.425 -1.432 0.214 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.610 -2.573 0.193 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.161 -3.796 0.130 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.783 -2.494 0.217 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.881 -3.376 -1.841 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.482 -2.012 -1.475 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.538 -2.224 -0.450 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.781 -1.552 -0.841 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.114 -1.811 0.915 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.878 -2.630 1.962 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.590 -1.984 1.159 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.825 -1.112 0.249 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.384 -0.973 -1.119 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.897 -1.525 0.182 0.00 0.00 -0.009 A ATOM 18 C LIG 1 3.659 -0.717 -0.673 0.00 0.00 +0.075 A ATOM 19 C LIG 1 5.042 -0.831 -0.667 0.00 0.00 +0.215 A ATOM 20 N LIG 1 5.717 -1.690 0.120 0.00 0.00 -0.221 NA ATOM 21 C LIG 1 4.977 -2.464 0.938 0.00 0.00 +0.115 A ATOM 22 C LIG 1 3.593 -2.418 1.006 0.00 0.00 +0.028 A BRANCH 19 23 ATOM 23 O LIG 1 5.718 -0.006 -1.541 0.00 0.00 -0.476 OA BRANCH 23 24 ATOM 24 C LIG 1 7.145 -0.051 -1.461 0.00 0.00 +0.234 C BRANCH 24 25 ATOM 25 C LIG 1 7.642 1.068 -0.560 0.00 0.00 +0.027 C ATOM 26 C LIG 1 9.184 1.176 -0.406 0.00 0.00 +0.007 C ATOM 27 C LIG 1 8.931 1.640 1.043 0.00 0.00 +0.001 C ATOM 28 C LIG 1 7.601 0.861 0.980 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.315 1.136 0.381 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.321 0.996 0.437 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.804 2.409 0.418 0.00 0.00 +0.250 C ATOM 32 O LIG 1 0.367 2.756 0.388 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.876 3.435 0.531 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -2.645 3.915 -0.611 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -3.598 4.848 -0.414 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -3.865 5.382 0.946 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -4.738 6.217 1.137 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -3.078 4.876 1.950 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -3.248 5.254 2.876 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.102 3.930 1.757 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -2.333 3.365 -1.968 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -2.618 2.040 -2.044 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.066 3.963 -2.944 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.034 3.521 -2.311 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 8