REMARK Name = BDB041125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.596 0.374 -0.651 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -2.269 0.142 -0.553 0.00 0.00 -0.209 NA ATOM 3 C LIG 1 -1.442 1.190 -0.698 0.00 0.00 +0.165 A ATOM 4 C LIG 1 -1.927 2.455 -1.011 0.00 0.00 +0.184 A ATOM 5 C LIG 1 -3.294 2.595 -1.085 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -4.149 1.572 -0.915 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -5.619 -0.821 0.348 0.00 0.00 -0.034 A ATOM 8 C LIG 1 -4.491 -0.787 -0.514 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -4.213 -1.932 -1.296 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -5.029 -3.063 -1.263 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -6.149 -3.077 -0.446 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -6.442 -1.969 0.349 0.00 0.00 +0.004 A BRANCH 7 14 ATOM 13 C LIG 1 -6.217 -0.103 2.722 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.970 0.343 1.274 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -7.176 1.118 0.739 0.00 0.00 +0.012 C ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 16 ATOM 16 N LIG 1 -0.047 1.010 -0.592 0.00 0.00 -0.322 N ATOM 17 H LIG 1 0.326 1.725 0.032 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 0.351 -0.322 -0.148 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 1.857 -0.352 -0.012 0.00 0.00 -0.030 A ATOM 20 C LIG 1 2.463 -0.299 1.249 0.00 0.00 +0.006 A ATOM 21 C LIG 1 3.856 -0.303 1.365 0.00 0.00 +0.012 A ATOM 22 C LIG 1 4.670 -0.367 0.227 0.00 0.00 +0.017 A ATOM 23 C LIG 1 4.064 -0.393 -1.035 0.00 0.00 +0.012 A ATOM 24 C LIG 1 2.670 -0.389 -1.154 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 6.125 -0.364 0.386 0.00 0.00 +0.141 A ATOM 26 N LIG 1 7.005 -1.248 -0.204 0.00 0.00 -0.333 N ATOM 27 C LIG 1 6.674 -2.385 -1.030 0.00 0.00 +0.150 C ATOM 28 C LIG 1 8.274 -0.913 0.183 0.00 0.00 +0.119 A ATOM 29 C LIG 1 8.138 0.161 1.043 0.00 0.00 +0.162 A ATOM 30 N LIG 1 6.791 0.470 1.167 0.00 0.00 -0.224 NA BRANCH 29 31 ATOM 31 C LIG 1 9.207 0.920 1.774 0.00 0.00 +0.436 C ATOM 32 F LIG 1 9.060 0.850 3.124 0.00 0.00 -0.164 F ATOM 33 F LIG 1 10.450 0.434 1.498 0.00 0.00 -0.164 F ATOM 34 F LIG 1 9.229 2.237 1.442 0.00 0.00 -0.164 F ENDBRANCH 29 31 ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 3 16 BRANCH 4 35 ATOM 35 O LIG 1 -1.117 3.538 -1.187 0.00 0.00 -0.429 OA BRANCH 35 36 ATOM 36 C LIG 1 -0.503 3.475 -2.470 0.00 0.00 +0.541 C ATOM 37 F LIG 1 -1.461 3.651 -3.416 0.00 0.00 -0.166 F ATOM 38 F LIG 1 0.328 4.545 -2.564 0.00 0.00 -0.166 F ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 9