REMARK Name = BDB047145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.094 -1.116 0.081 0.00 0.00 +0.051 A ATOM 2 C LIG 1 0.346 0.267 0.233 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.658 0.744 0.286 0.00 0.00 +0.033 A ATOM 4 C LIG 1 2.752 -0.136 0.190 0.00 0.00 -0.016 A ATOM 5 C LIG 1 2.489 -1.507 0.041 0.00 0.00 +0.010 A ATOM 6 C LIG 1 1.179 -1.993 -0.013 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -3.178 -5.102 -1.205 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -3.120 -3.853 -0.450 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -3.008 -2.675 -1.340 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -1.617 -2.002 -1.351 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -1.252 -1.554 0.016 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -1.638 -2.502 1.092 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -2.025 -3.894 0.543 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 4.136 0.369 0.241 0.00 0.00 -0.018 A ATOM 15 C LIG 1 4.555 1.417 -0.592 0.00 0.00 +0.010 A ATOM 16 C LIG 1 5.871 1.895 -0.547 0.00 0.00 +0.023 A ATOM 17 C LIG 1 6.790 1.370 0.361 0.00 0.00 +0.025 A ATOM 18 C LIG 1 6.399 0.289 1.151 0.00 0.00 +0.023 A ATOM 19 C LIG 1 5.085 -0.192 1.108 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 8.130 1.770 0.322 0.00 0.00 -0.358 N ATOM 21 H LIG 1 8.633 1.595 1.187 0.00 0.00 +0.142 HD ATOM 22 H LIG 1 8.261 2.719 -0.013 0.00 0.00 +0.142 HD ENDBRANCH 17 20 ENDBRANCH 4 14 BRANCH 2 23 ATOM 23 N LIG 1 -0.802 1.083 0.336 0.00 0.00 -0.280 N ATOM 24 H LIG 1 -1.656 0.529 0.292 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -0.866 2.440 0.516 0.00 0.00 +0.250 C ATOM 26 O LIG 1 0.063 3.231 0.613 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -2.267 2.932 0.651 0.00 0.00 +0.065 A ATOM 28 C LIG 1 -3.236 2.955 -0.439 0.00 0.00 +0.073 A ATOM 29 C LIG 1 -4.471 3.443 -0.209 0.00 0.00 +0.083 A ATOM 30 C LIG 1 -4.850 3.950 1.133 0.00 0.00 +0.249 A ATOM 31 O LIG 1 -5.973 4.382 1.353 0.00 0.00 -0.268 OA ATOM 32 N LIG 1 -3.865 3.899 2.087 0.00 0.00 -0.328 N ATOM 33 H LIG 1 -4.116 4.261 3.001 0.00 0.00 +0.168 HD ATOM 34 C LIG 1 -2.602 3.412 1.860 0.00 0.00 +0.099 A BRANCH 28 35 ATOM 35 C LIG 1 -2.818 2.466 -1.790 0.00 0.00 +0.418 C ATOM 36 F LIG 1 -1.658 3.019 -2.215 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -2.656 1.119 -1.799 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -3.747 2.739 -2.745 0.00 0.00 -0.166 F ENDBRANCH 28 35 ENDBRANCH 25 27 ENDBRANCH 2 23 TORSDOF 6