REMARK Name = BDB022604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.373 -0.653 0.718 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.861 0.670 0.758 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.539 0.914 1.143 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.313 -0.141 1.508 0.00 0.00 -0.013 A ATOM 5 C LIG 1 -0.202 -1.445 1.476 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.524 -1.696 1.089 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -3.949 -2.521 -3.155 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -3.791 -2.498 -1.625 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -4.829 -3.317 -0.928 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -4.780 -4.719 -1.361 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -4.648 -3.201 0.551 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -5.780 -3.897 1.328 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -4.582 -1.729 1.061 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -3.697 -0.846 0.283 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.834 -1.010 -1.179 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 1.708 0.111 1.905 0.00 0.00 +0.018 A ATOM 17 C LIG 1 2.036 1.020 2.923 0.00 0.00 +0.131 A ATOM 18 F LIG 1 1.069 1.676 3.583 0.00 0.00 -0.205 F ATOM 19 C LIG 1 3.358 1.257 3.300 0.00 0.00 +0.040 A ATOM 20 C LIG 1 4.396 0.585 2.656 0.00 0.00 +0.016 A ATOM 21 C LIG 1 4.103 -0.319 1.629 0.00 0.00 +0.037 A ATOM 22 C LIG 1 2.768 -0.559 1.268 0.00 0.00 +0.024 A BRANCH 21 23 ATOM 23 C LIG 1 5.173 -1.067 0.914 0.00 0.00 +0.244 C ATOM 24 N LIG 1 6.387 -0.422 0.792 0.00 0.00 -0.308 N ATOM 25 H LIG 1 6.411 0.573 0.968 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 4.937 -2.177 0.451 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 7.469 -0.989 -0.007 0.00 0.00 +0.073 C ATOM 28 C LIG 1 7.255 -0.724 -1.504 0.00 0.00 +0.022 C ATOM 29 C LIG 1 7.476 0.742 -1.875 0.00 0.00 +0.002 C ATOM 30 C LIG 1 8.845 1.236 -1.418 0.00 0.00 +0.000 C ATOM 31 C LIG 1 9.060 1.007 0.074 0.00 0.00 +0.002 C ATOM 32 C LIG 1 8.828 -0.453 0.463 0.00 0.00 +0.022 C ENDBRANCH 24 27 ENDBRANCH 21 23 ENDBRANCH 4 16 BRANCH 2 33 ATOM 33 N LIG 1 -2.780 1.690 0.424 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -3.707 1.313 0.238 0.00 0.00 +0.155 HD ATOM 35 C LIG 1 -2.573 3.044 0.383 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -1.536 3.660 0.585 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.823 3.793 0.077 0.00 0.00 +0.065 A ATOM 38 C LIG 1 -4.379 3.920 -1.264 0.00 0.00 +0.073 A ATOM 39 C LIG 1 -5.512 4.630 -1.441 0.00 0.00 +0.083 A ATOM 40 C LIG 1 -6.189 5.274 -0.287 0.00 0.00 +0.249 A ATOM 41 O LIG 1 -7.224 5.911 -0.436 0.00 0.00 -0.268 OA ATOM 42 N LIG 1 -5.582 5.103 0.932 0.00 0.00 -0.328 N ATOM 43 H LIG 1 -6.036 5.555 1.719 0.00 0.00 +0.168 HD ATOM 44 C LIG 1 -4.425 4.388 1.119 0.00 0.00 +0.099 A BRANCH 38 45 ATOM 45 C LIG 1 -3.658 3.275 -2.406 0.00 0.00 +0.418 C ATOM 46 F LIG 1 -3.694 1.921 -2.313 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.216 3.584 -3.606 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.358 3.642 -2.481 0.00 0.00 -0.166 F ENDBRANCH 38 45 ENDBRANCH 35 37 ENDBRANCH 2 33 TORSDOF 7