REMARK Name = BDB022522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.785 1.126 -0.364 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.489 -0.222 -0.062 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.171 -0.685 -0.116 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.889 0.176 -0.457 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.581 1.516 -0.744 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.735 1.986 -0.702 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.258 4.157 -0.279 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.987 3.846 -0.928 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -3.846 3.952 0.007 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.400 2.628 0.669 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.139 1.548 -0.318 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.665 1.829 -1.679 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.045 2.513 -1.572 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.281 -0.315 -0.502 0.00 0.00 +0.017 A ATOM 15 C LIG 1 3.137 -0.029 -1.576 0.00 0.00 +0.131 A ATOM 16 F LIG 1 2.702 0.702 -2.615 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.452 -0.494 -1.617 0.00 0.00 +0.044 A ATOM 18 C LIG 1 4.966 -1.265 -0.569 0.00 0.00 -0.031 A ATOM 19 C LIG 1 4.124 -1.565 0.510 0.00 0.00 +0.005 A ATOM 20 C LIG 1 2.805 -1.096 0.543 0.00 0.00 +0.011 A BRANCH 18 21 ATOM 21 C LIG 1 6.391 -1.773 -0.606 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 7.424 -0.912 -0.021 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 7.270 -0.682 1.424 0.00 0.00 +0.113 C ATOM 24 C LIG 1 8.457 0.126 1.976 0.00 0.00 +0.175 C ATOM 25 O LIG 1 8.595 1.381 1.294 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.778 1.160 -0.111 0.00 0.00 +0.175 C ATOM 27 C LIG 1 7.598 0.376 -0.712 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -2.598 -1.022 0.290 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -3.466 -0.489 0.252 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -2.604 -2.326 0.712 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -1.641 -3.063 0.883 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.973 -2.814 1.049 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -5.043 -2.996 0.075 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -6.237 -3.464 0.491 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -6.470 -3.788 1.920 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -7.556 -4.196 2.308 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -5.397 -3.600 2.754 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -5.547 -3.840 3.728 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -4.175 -3.134 2.338 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -4.776 -2.692 -1.366 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -4.670 -1.356 -1.574 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -5.779 -3.122 -2.176 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.639 -3.268 -1.823 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7