REMARK Name = BDB025687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.343 -0.798 -0.328 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.725 0.470 -0.154 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.666 0.601 -0.211 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.479 -0.516 -0.459 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.860 -1.756 -0.645 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.591 -2.850 -0.909 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.526 -1.901 -0.579 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.971 -2.943 2.817 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.514 -2.693 1.375 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.442 -3.273 0.362 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.809 -2.759 0.470 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.841 -3.056 -0.984 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.682 -3.646 -2.123 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.478 -1.576 -1.300 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.747 -0.881 -0.217 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.211 -1.186 1.159 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.946 -0.364 -0.512 0.00 0.00 -0.038 C ATOM 18 C LIG 1 3.797 -1.234 0.377 0.00 0.00 +0.054 C ATOM 19 C LIG 1 5.250 -1.301 -0.113 0.00 0.00 +0.110 C ATOM 20 N LIG 1 5.743 0.053 -0.401 0.00 0.00 -0.326 N ATOM 21 C LIG 1 5.002 0.759 -1.463 0.00 0.00 +0.132 C ATOM 22 C LIG 1 3.520 0.520 -1.350 0.00 0.00 -0.004 C BRANCH 20 23 ATOM 23 C LIG 1 7.135 0.234 -0.504 0.00 0.00 +0.030 A ATOM 24 C LIG 1 7.675 1.523 -0.355 0.00 0.00 +0.023 A ATOM 25 C LIG 1 9.050 1.760 -0.448 0.00 0.00 +0.002 A ATOM 26 C LIG 1 9.921 0.704 -0.691 0.00 0.00 +0.000 A ATOM 27 C LIG 1 9.415 -0.584 -0.834 0.00 0.00 +0.002 A ATOM 28 C LIG 1 8.037 -0.814 -0.738 0.00 0.00 +0.023 A ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.608 1.553 0.052 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.581 1.255 0.042 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.305 2.886 0.169 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.203 3.415 0.117 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.522 3.733 0.319 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.338 3.775 1.527 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.413 4.588 1.564 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -4.769 5.429 0.394 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -5.754 6.155 0.412 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -3.930 5.330 -0.687 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -4.160 5.919 -1.480 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -2.828 4.512 -0.730 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -2.938 2.938 2.700 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.676 3.217 3.807 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.123 1.617 2.449 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.641 3.106 3.049 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6