REMARK Name = BDB041650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.266 -1.537 0.820 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.302 -2.206 0.042 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.453 -1.605 -0.875 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.542 -2.624 -1.259 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -0.748 -3.737 -0.547 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 0.560 -2.605 -2.255 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.647 -0.185 -1.288 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -2.296 0.615 -0.145 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -1.983 -3.565 -0.008 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -3.359 -0.138 0.693 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -4.167 0.524 1.360 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.304 0.421 -1.676 0.00 0.00 -0.036 A ATOM 13 C LIG 1 0.798 0.465 -0.796 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.010 1.063 -1.171 0.00 0.00 +0.034 A ATOM 15 C LIG 1 2.117 1.637 -2.436 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.032 1.614 -3.316 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -0.169 1.015 -2.939 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 3.058 1.036 -0.229 0.00 0.00 -0.275 N ATOM 19 H LIG 1 2.871 0.566 0.646 0.00 0.00 +0.156 HD ATOM 20 C LIG 1 4.318 1.575 -0.359 0.00 0.00 +0.293 C ATOM 21 O LIG 1 4.781 2.196 -1.302 0.00 0.00 -0.260 OA BRANCH 20 22 ATOM 22 C LIG 1 5.163 1.357 0.797 0.00 0.00 -0.006 C ATOM 23 C LIG 1 5.873 1.179 1.751 0.00 0.00 -0.077 C BRANCH 23 24 ATOM 24 C LIG 1 6.756 0.977 2.909 0.00 0.00 +0.174 C BRANCH 24 25 ATOM 25 N LIG 1 8.124 0.567 2.581 0.00 0.00 -0.287 NA ATOM 26 C LIG 1 8.196 -0.741 1.905 0.00 0.00 +0.113 C ATOM 27 C LIG 1 9.659 -1.141 1.648 0.00 0.00 +0.175 C ATOM 28 O LIG 1 10.340 -0.151 0.867 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 10.304 1.118 1.535 0.00 0.00 +0.175 C ATOM 30 C LIG 1 8.858 1.574 1.791 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 31 ATOM 31 C LIG 1 -2.766 -4.722 0.243 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -4.146 -4.712 0.015 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -4.899 -5.866 0.238 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.274 -7.038 0.664 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.892 -7.065 0.848 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -2.135 -5.914 0.626 0.00 0.00 +0.028 A ENDBRANCH 9 31 BRANCH 8 37 ATOM 37 N LIG 1 -2.819 1.939 -0.517 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -2.714 2.666 0.178 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.763 2.107 -1.506 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -4.071 1.238 -2.312 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.411 3.441 -1.574 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -4.761 4.148 -0.415 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -5.375 5.409 -0.513 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -5.655 5.934 -1.785 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -5.328 5.218 -2.938 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -4.711 3.972 -2.833 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -5.773 6.164 0.732 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -4.945 5.920 1.787 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -5.765 7.515 0.563 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -7.026 5.846 1.155 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 8 37 BRANCH 1 52 ATOM 51 C LIG 1 -5.508 -2.115 1.807 0.00 0.00 +0.025 C ATOM 52 C LIG 1 -3.990 -2.126 1.953 0.00 0.00 +0.112 C ENDBRANCH 1 52 TORSDOF 10