REMARK Name = BDB017956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.783 -0.049 0.979 0.00 0.00 -0.010 A ATOM 2 C LIG 1 1.782 0.359 0.082 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.505 -0.168 0.221 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.682 0.092 -0.588 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.744 -0.580 0.000 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.298 -1.472 1.082 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -0.676 0.759 -1.604 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.156 -1.078 1.205 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.115 -1.469 2.111 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.827 -2.330 3.094 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.413 -0.961 2.006 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.392 -2.978 0.776 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.255 -3.481 -0.533 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.308 -4.855 -0.790 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.476 -5.751 0.260 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.535 -7.441 -0.057 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.583 -5.287 1.567 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.532 -3.913 1.822 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -1.879 -1.068 2.326 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -3.283 -1.191 2.466 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 4.227 0.496 0.934 0.00 0.00 +0.124 C BRANCH 21 22 ATOM 22 C LIG 1 4.741 1.021 -0.465 0.00 0.00 +0.148 C ATOM 23 C LIG 1 4.699 -0.052 -1.563 0.00 0.00 +0.072 C ATOM 24 C LIG 1 5.122 0.537 -2.908 0.00 0.00 +0.163 C ATOM 25 O LIG 1 6.081 1.587 -2.803 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 6.948 1.436 -1.692 0.00 0.00 +0.163 C ATOM 27 C LIG 1 6.178 1.584 -0.384 0.00 0.00 +0.072 C ATOM 28 F LIG 1 3.932 2.048 -0.874 0.00 0.00 -0.238 F ENDBRANCH 21 22 BRANCH 21 30 ATOM 29 C LIG 1 3.620 2.850 1.898 0.00 0.00 +0.007 C ATOM 30 C LIG 1 4.393 1.549 2.069 0.00 0.00 +0.039 C ENDBRANCH 21 30 BRANCH 21 31 ATOM 31 O LIG 1 5.103 -0.600 1.303 0.00 0.00 -0.381 OA ATOM 32 H LIG 1 4.744 -1.416 0.911 0.00 0.00 +0.211 HD ENDBRANCH 21 31 ENDBRANCH 1 21 BRANCH 5 33 ATOM 33 C LIG 1 -3.010 -0.730 -0.707 0.00 0.00 +0.147 C BRANCH 33 34 ATOM 34 C LIG 1 -3.888 0.511 -0.765 0.00 0.00 -0.016 A ATOM 35 C LIG 1 -5.052 0.536 -1.568 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -5.853 1.692 -1.609 0.00 0.00 +0.061 A ATOM 37 C LIG 1 -5.524 2.828 -0.869 0.00 0.00 +0.121 A ATOM 38 C LIG 1 -4.386 2.808 -0.070 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -3.582 1.664 -0.018 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -5.470 -0.656 -2.360 0.00 0.00 +0.337 C ATOM 41 O LIG 1 -5.086 -1.801 -2.205 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -6.353 -0.355 -3.328 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -6.527 -1.209 -3.775 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 BRANCH 37 44 ATOM 44 O LIG 1 -6.393 3.874 -1.006 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 -6.053 5.084 -0.340 0.00 0.00 +0.277 C ENDBRANCH 37 44 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 11