REMARK Name = BDB057931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.466 -0.710 0.475 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -1.680 -1.851 1.243 0.00 0.00 +0.135 A ATOM 3 F LIG 1 -0.804 -2.221 2.189 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -2.809 -2.636 1.036 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.747 -2.263 0.070 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.572 -1.090 -0.683 0.00 0.00 -0.041 A ATOM 7 C LIG 1 -2.415 -0.322 -0.479 0.00 0.00 +0.020 A ENDROOT BRANCH 1 13 ATOM 8 C LIG 1 4.533 -1.159 -0.512 0.00 0.00 +0.247 C ATOM 9 N LIG 1 3.701 -1.292 0.602 0.00 0.00 -0.295 N ATOM 10 C LIG 1 2.604 -2.257 0.497 0.00 0.00 +0.127 C ATOM 11 C LIG 1 1.341 -1.588 -0.065 0.00 0.00 +0.127 C ATOM 12 N LIG 1 0.985 -0.373 0.697 0.00 0.00 -0.294 N ATOM 13 C LIG 1 -0.302 0.165 0.709 0.00 0.00 +0.249 C ATOM 14 O LIG 1 -0.532 1.358 0.901 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 2.095 0.563 0.929 0.00 0.00 +0.127 C ATOM 16 C LIG 1 3.359 -0.142 1.453 0.00 0.00 +0.127 C ATOM 17 O LIG 1 4.353 -1.769 -1.563 0.00 0.00 -0.270 OA BRANCH 8 22 ATOM 18 C LIG 1 7.958 1.424 -0.330 0.00 0.00 +0.133 A ATOM 19 C LIG 1 7.655 0.568 0.744 0.00 0.00 +0.056 A ATOM 20 I LIG 1 8.843 0.496 2.476 0.00 0.00 -0.040 I ATOM 21 C LIG 1 6.541 -0.278 0.699 0.00 0.00 +0.031 A ATOM 22 C LIG 1 5.707 -0.259 -0.422 0.00 0.00 +0.038 A ATOM 23 C LIG 1 6.010 0.568 -1.506 0.00 0.00 +0.017 A ATOM 24 C LIG 1 7.126 1.410 -1.456 0.00 0.00 +0.047 A BRANCH 18 26 ATOM 25 C LIG 1 9.414 3.056 -1.298 0.00 0.00 +0.277 C ATOM 26 O LIG 1 9.064 2.222 -0.201 0.00 0.00 -0.494 OA ENDBRANCH 18 26 ENDBRANCH 8 22 ENDBRANCH 1 13 BRANCH 6 27 ATOM 27 C LIG 1 -4.592 -0.671 -1.718 0.00 0.00 +0.093 C BRANCH 27 28 ATOM 28 C LIG 1 -6.018 -0.635 -1.183 0.00 0.00 +0.074 A ATOM 29 C LIG 1 -6.468 0.499 -0.334 0.00 0.00 +0.011 A ATOM 30 C LIG 1 -7.781 0.460 0.132 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -8.283 1.486 0.942 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -7.464 2.559 1.287 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.150 2.605 0.824 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -8.641 -0.676 -0.235 0.00 0.00 +0.272 A ATOM 35 O LIG 1 -9.803 -0.752 0.150 0.00 0.00 -0.266 OA ATOM 36 N LIG 1 -8.067 -1.637 -1.030 0.00 0.00 -0.242 N ATOM 37 H LIG 1 -8.647 -2.426 -1.296 0.00 0.00 +0.192 HD ATOM 38 C LIG 1 -5.650 1.580 0.014 0.00 0.00 +0.010 A ATOM 39 N LIG 1 -6.791 -1.633 -1.499 0.00 0.00 -0.175 NA ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 5