REMARK Name = BDB029001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.768 1.342 0.149 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.826 0.847 -1.124 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.697 -0.219 -1.130 0.00 0.00 +0.091 A ATOM 4 C LIG 1 3.899 -0.927 -2.377 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.153 -0.398 -3.437 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.306 0.690 -3.269 0.00 0.00 +0.204 A ATOM 7 C LIG 1 3.272 -1.038 -4.729 0.00 0.00 +0.153 C ATOM 8 O LIG 1 4.650 -1.890 -2.483 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.196 -0.382 0.192 0.00 0.00 +0.017 A ATOM 10 N LIG 1 2.109 1.336 -2.159 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.608 0.613 0.958 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.132 -1.349 0.737 0.00 0.00 +0.023 A ATOM 13 C LIG 1 4.817 -2.098 1.876 0.00 0.00 +0.170 A ATOM 14 F LIG 1 3.637 -1.937 2.495 0.00 0.00 -0.202 F ATOM 15 C LIG 1 5.722 -3.025 2.381 0.00 0.00 +0.201 A ATOM 16 F LIG 1 5.416 -3.736 3.478 0.00 0.00 -0.199 F ATOM 17 C LIG 1 6.959 -3.221 1.773 0.00 0.00 +0.167 A ATOM 18 C LIG 1 7.291 -2.482 0.636 0.00 0.00 +0.081 A ATOM 19 C LIG 1 6.375 -1.549 0.119 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 8.585 -2.682 -0.062 0.00 0.00 +0.245 C ATOM 21 O LIG 1 9.044 -3.788 -0.306 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 9.249 -1.542 -0.431 0.00 0.00 -0.325 N ATOM 23 H LIG 1 9.010 -0.632 -0.066 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 10.179 -1.676 -0.808 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 7.840 -4.107 2.329 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 7.384 -4.584 3.048 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 1.924 2.444 0.584 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.095 0.850 0.944 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.854 0.190 1.095 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.434 2.134 0.550 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.369 3.019 0.262 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 -3.629 0.390 0.993 0.00 0.00 +0.127 A ATOM 33 N LIG 1 -3.719 -0.928 1.258 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 -2.576 -1.629 1.416 0.00 0.00 +0.235 A ATOM 35 F LIG 1 -2.712 -2.938 1.683 0.00 0.00 -0.182 F ATOM 36 C LIG 1 -1.307 -1.084 1.318 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 0.093 -2.076 1.522 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 -1.201 0.281 1.047 0.00 0.00 +0.060 A ATOM 39 C LIG 1 -2.379 1.015 0.899 0.00 0.00 +0.068 A BRANCH 32 42 ATOM 40 C LIG 1 -4.984 3.372 -0.234 0.00 0.00 +0.029 C ATOM 41 C LIG 1 -4.880 1.862 -0.470 0.00 0.00 +0.086 C ATOM 42 N LIG 1 -4.801 1.154 0.840 0.00 0.00 -0.307 N ATOM 43 C LIG 1 -6.056 0.482 1.285 0.00 0.00 +0.086 C ATOM 44 C LIG 1 -6.118 0.466 2.817 0.00 0.00 +0.029 C ATOM 45 C LIG 1 -7.320 1.222 0.753 0.00 0.00 +0.106 C ATOM 46 N LIG 1 -7.385 1.426 -0.709 0.00 0.00 -0.302 NA ATOM 47 C LIG 1 -8.325 0.507 -1.343 0.00 0.00 +0.105 C ATOM 48 C LIG 1 -6.051 1.313 -1.328 0.00 0.00 +0.106 C ENDBRANCH 32 42 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7