REMARK Name = BDB025815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.306 1.167 0.592 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.848 -0.153 0.371 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.483 -0.389 0.010 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.399 0.672 -0.128 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.922 1.972 0.105 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.748 3.025 0.001 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.404 2.224 0.456 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -5.679 2.859 -0.901 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.875 2.302 0.275 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.939 3.269 1.406 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -6.044 2.945 2.309 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.656 3.344 2.138 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.878 2.014 2.250 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.669 1.360 0.933 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.423 1.990 -0.182 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.802 0.414 -0.505 0.00 0.00 -0.012 A ATOM 17 C LIG 1 3.439 1.153 -1.508 0.00 0.00 +0.048 A ATOM 18 C LIG 1 4.768 0.895 -1.863 0.00 0.00 +0.145 A ATOM 19 F LIG 1 5.296 1.673 -2.823 0.00 0.00 -0.204 F ATOM 20 C LIG 1 5.543 -0.104 -1.242 0.00 0.00 +0.066 A ATOM 21 C LIG 1 4.887 -0.841 -0.243 0.00 0.00 +0.026 A ATOM 22 C LIG 1 3.553 -0.590 0.119 0.00 0.00 +0.010 A BRANCH 20 23 ATOM 23 N LIG 1 6.858 -0.384 -1.585 0.00 0.00 -0.323 N ATOM 24 C LIG 1 7.798 -0.979 -0.622 0.00 0.00 +0.133 C ATOM 25 C LIG 1 9.218 -0.432 -0.852 0.00 0.00 +0.178 C ATOM 26 O LIG 1 9.731 -0.676 -2.168 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 8.711 -0.696 -3.178 0.00 0.00 +0.178 C ATOM 28 C LIG 1 7.459 0.127 -2.828 0.00 0.00 +0.133 C ENDBRANCH 20 23 ENDBRANCH 4 16 BRANCH 2 29 ATOM 29 N LIG 1 -1.815 -1.166 0.545 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.722 -0.776 0.799 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.643 -2.524 0.477 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.603 -3.134 0.262 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.893 -3.281 0.779 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -4.098 -3.245 -0.044 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -5.162 -3.992 0.316 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.119 -4.838 1.534 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -6.087 -5.503 1.877 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -3.937 -4.819 2.229 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -3.897 -5.413 3.050 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.845 -4.071 1.865 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -4.109 -2.410 -1.285 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -5.195 -2.657 -2.063 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -4.156 -1.087 -0.983 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.022 -2.611 -2.065 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6