REMARK Name = BDB000314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.820 -0.632 -0.065 0.00 0.00 -0.011 A ATOM 2 C LIG 1 0.606 0.057 0.128 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.580 -0.356 -0.498 0.00 0.00 +0.079 A ATOM 4 N LIG 1 -1.804 0.358 -0.373 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -2.950 -0.126 -1.005 0.00 0.00 +0.268 C ATOM 6 C LIG 1 -2.883 -1.618 -1.438 0.00 0.00 +0.208 C ATOM 7 O LIG 1 -1.614 -1.977 -2.000 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 -3.903 -1.841 -2.568 0.00 0.00 +0.071 C ATOM 9 O LIG 1 -3.972 0.554 -1.129 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.532 -1.487 -1.321 0.00 0.00 +0.144 A ATOM 11 C LIG 1 0.666 -2.171 -1.536 0.00 0.00 +0.048 A ATOM 12 C LIG 1 1.834 -1.751 -0.906 0.00 0.00 +0.012 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 -3.255 -2.575 -0.284 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.189 -2.211 0.704 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -4.521 -3.099 1.729 0.00 0.00 +0.127 A ATOM 16 F LIG 1 -5.407 -2.721 2.659 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -3.957 -4.362 1.800 0.00 0.00 +0.076 A ATOM 18 C LIG 1 -3.053 -4.738 0.820 0.00 0.00 +0.127 A ATOM 19 F LIG 1 -2.504 -5.959 0.863 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -2.705 -3.870 -0.214 0.00 0.00 +0.046 A ENDBRANCH 6 13 BRANCH 1 22 ATOM 21 C LIG 1 3.886 0.800 0.086 0.00 0.00 +0.056 A ATOM 22 C LIG 1 3.047 -0.183 0.607 0.00 0.00 +0.043 A ATOM 23 C LIG 1 3.461 -0.719 1.831 0.00 0.00 +0.129 A ATOM 24 N LIG 1 4.572 -0.321 2.466 0.00 0.00 -0.199 NA ATOM 25 C LIG 1 5.296 0.635 1.890 0.00 0.00 +0.214 A ATOM 26 N LIG 1 5.015 1.199 0.716 0.00 0.00 -0.219 NA BRANCH 23 27 ATOM 27 N LIG 1 2.710 -1.715 2.482 0.00 0.00 -0.343 N ATOM 28 H LIG 1 2.598 -2.517 1.869 0.00 0.00 +0.144 HD ATOM 29 H LIG 1 1.782 -1.358 2.687 0.00 0.00 +0.144 HD ENDBRANCH 23 27 BRANCH 25 30 ATOM 30 N LIG 1 6.448 1.038 2.531 0.00 0.00 -0.327 N ATOM 31 H LIG 1 7.109 1.395 1.857 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 6.760 0.303 3.151 0.00 0.00 +0.145 HD ENDBRANCH 25 30 BRANCH 21 34 ATOM 33 C LIG 1 4.332 0.771 -2.384 0.00 0.00 +0.010 C ATOM 34 C LIG 1 3.630 1.482 -1.237 0.00 0.00 +0.053 C ENDBRANCH 21 34 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 -1.859 1.688 0.233 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 C LIG 1 -1.436 2.785 -0.747 0.00 0.00 +0.048 C BRANCH 36 37 ATOM 37 C LIG 1 -1.533 4.171 -0.119 0.00 0.00 +0.171 C BRANCH 37 38 ATOM 38 O LIG 1 -0.620 4.247 0.969 0.00 0.00 -0.292 OA BRANCH 38 39 ATOM 39 C LIG 1 -0.652 5.532 1.563 0.00 0.00 +0.524 C ATOM 40 F LIG 1 -1.889 5.799 2.023 0.00 0.00 -0.144 F ATOM 41 F LIG 1 0.214 5.559 2.594 0.00 0.00 -0.144 F ATOM 42 F LIG 1 -0.295 6.470 0.665 0.00 0.00 -0.144 F ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 10