REMARK Name = BDB027194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.815 -0.778 -0.838 0.00 0.00 +0.053 A ATOM 2 C LIG 1 0.230 0.121 -1.107 0.00 0.00 -0.003 A ATOM 3 C LIG 1 1.535 -0.399 -1.266 0.00 0.00 +0.035 A ATOM 4 C LIG 1 1.785 -1.766 -1.126 0.00 0.00 +0.071 A ATOM 5 N LIG 1 0.792 -2.632 -0.843 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.456 -2.124 -0.704 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.130 -2.363 -1.266 0.00 0.00 +0.003 A ATOM 8 C LIG 1 4.096 -1.842 -2.142 0.00 0.00 +0.049 A ATOM 9 C LIG 1 5.357 -2.433 -2.253 0.00 0.00 +0.141 A ATOM 10 F LIG 1 6.239 -1.895 -3.107 0.00 0.00 -0.204 F ATOM 11 C LIG 1 5.696 -3.554 -1.503 0.00 0.00 +0.087 A ATOM 12 C LIG 1 4.752 -4.095 -0.630 0.00 0.00 +0.022 A ATOM 13 C LIG 1 3.486 -3.505 -0.518 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 6.991 -4.145 -1.629 0.00 0.00 +0.102 C ATOM 15 N LIG 1 8.035 -4.645 -1.712 0.00 0.00 -0.191 NA ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 17 ATOM 16 C LIG 1 -2.608 0.069 0.623 0.00 0.00 +0.116 C ATOM 17 N LIG 1 -2.155 -0.429 -0.708 0.00 0.00 -0.322 N ATOM 18 C LIG 1 -2.888 -0.052 -1.914 0.00 0.00 +0.105 C ATOM 19 C LIG 1 -4.388 -0.058 -1.634 0.00 0.00 +0.020 C ATOM 20 C LIG 1 -4.786 0.858 -0.471 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -3.596 1.258 0.416 0.00 0.00 +0.073 C BRANCH 21 22 ATOM 22 N LIG 1 -4.085 1.869 1.658 0.00 0.00 -0.326 NA ATOM 23 H LIG 1 -3.288 2.227 2.188 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 -4.660 2.683 1.437 0.00 0.00 +0.119 HD ENDBRANCH 21 22 BRANCH 16 25 ATOM 25 C LIG 1 -3.251 -1.081 1.441 0.00 0.00 +0.183 C BRANCH 25 27 ATOM 26 C LIG 1 -2.801 -3.059 2.654 0.00 0.00 +0.194 C ATOM 27 O LIG 1 -2.239 -1.978 1.923 0.00 0.00 -0.381 OA ENDBRANCH 25 27 ENDBRANCH 16 25 ENDBRANCH 1 17 BRANCH 2 28 ATOM 28 C LIG 1 -0.009 1.602 -1.288 0.00 0.00 +0.161 C BRANCH 28 29 ATOM 29 N LIG 1 0.948 2.439 -0.584 0.00 0.00 -0.310 N ATOM 30 C LIG 1 0.904 2.786 0.739 0.00 0.00 +0.166 A ATOM 31 C LIG 1 2.000 3.615 0.923 0.00 0.00 +0.147 A ATOM 32 C LIG 1 2.207 4.107 2.222 0.00 0.00 +0.147 A ATOM 33 N LIG 1 1.353 3.728 3.200 0.00 0.00 -0.219 NA ATOM 34 C LIG 1 0.322 2.920 2.872 0.00 0.00 +0.225 A ATOM 35 N LIG 1 2.690 3.789 -0.262 0.00 0.00 -0.231 NA ATOM 36 N LIG 1 0.005 2.411 1.664 0.00 0.00 -0.216 NA ATOM 37 C LIG 1 2.013 3.091 -1.149 0.00 0.00 +0.202 A BRANCH 32 38 ATOM 38 N LIG 1 3.258 4.950 2.559 0.00 0.00 -0.341 N ATOM 39 H LIG 1 3.480 4.905 3.545 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 4.029 4.914 1.901 0.00 0.00 +0.144 HD ENDBRANCH 32 38 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 9