REMARK Name = BDB029207 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.836 -0.763 -2.000 0.00 0.00 -0.322 N ATOM 2 C LIG 1 3.027 0.406 -1.319 0.00 0.00 +0.149 A ATOM 3 C LIG 1 4.247 0.343 -0.679 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.640 1.474 0.143 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.686 2.499 0.164 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.491 2.406 -0.535 0.00 0.00 +0.204 A ATOM 7 C LIG 1 3.973 3.675 0.959 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.707 1.526 0.753 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.842 -0.913 -1.003 0.00 0.00 +0.017 A ATOM 10 N LIG 1 2.120 1.406 -1.277 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.939 -1.565 -1.828 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 6.129 -1.488 -0.627 0.00 0.00 +0.023 A ATOM 13 C LIG 1 6.274 -2.848 -0.331 0.00 0.00 +0.170 A ATOM 14 F LIG 1 5.215 -3.674 -0.368 0.00 0.00 -0.202 F ATOM 15 C LIG 1 7.516 -3.374 0.016 0.00 0.00 +0.201 A ATOM 16 F LIG 1 7.624 -4.688 0.274 0.00 0.00 -0.199 F ATOM 17 C LIG 1 8.638 -2.556 0.093 0.00 0.00 +0.167 A ATOM 18 C LIG 1 8.512 -1.187 -0.175 0.00 0.00 +0.081 A ATOM 19 C LIG 1 7.266 -0.670 -0.567 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 9.692 -0.296 -0.053 0.00 0.00 +0.245 C ATOM 21 O LIG 1 10.824 -0.760 -0.076 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 9.471 1.041 0.143 0.00 0.00 -0.325 N ATOM 23 H LIG 1 10.296 1.582 0.373 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 8.604 1.359 0.557 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 9.833 -3.136 0.438 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 10.549 -2.472 0.321 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 1.664 -1.107 -2.795 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.386 -1.270 -0.701 0.00 0.00 -0.283 N ATOM 29 H LIG 1 1.309 -1.314 -0.276 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.330 -1.097 -2.065 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.710 -1.005 -2.714 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 -3.021 -0.935 0.846 0.00 0.00 +0.126 A ATOM 33 N LIG 1 -2.688 -0.933 2.153 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 -1.389 -1.053 2.496 0.00 0.00 +0.235 A ATOM 35 F LIG 1 -1.119 -1.064 3.806 0.00 0.00 -0.182 F ATOM 36 C LIG 1 -0.351 -1.165 1.591 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 1.282 -1.281 2.120 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 -0.673 -1.176 0.239 0.00 0.00 +0.060 A ATOM 39 C LIG 1 -2.021 -1.078 -0.120 0.00 0.00 +0.068 A BRANCH 32 44 ATOM 40 N LIG 1 -7.212 -0.074 -0.003 0.00 0.00 -0.297 NA ATOM 41 C LIG 1 -6.072 0.391 -0.820 0.00 0.00 +0.106 C ATOM 42 C LIG 1 -4.848 -0.566 -0.854 0.00 0.00 +0.086 C ATOM 43 C LIG 1 -5.168 -1.890 -1.564 0.00 0.00 +0.029 C ATOM 44 N LIG 1 -4.363 -0.829 0.518 0.00 0.00 -0.310 N ATOM 45 C LIG 1 -5.311 -0.661 1.627 0.00 0.00 +0.122 C ATOM 46 C LIG 1 -6.790 -0.809 1.200 0.00 0.00 +0.103 C BRANCH 40 47 ATOM 47 C LIG 1 -8.212 0.974 0.257 0.00 0.00 +0.112 C BRANCH 47 48 ATOM 48 C LIG 1 -7.775 2.169 1.123 0.00 0.00 +0.174 C BRANCH 48 50 ATOM 49 C LIG 1 -8.530 4.247 1.958 0.00 0.00 +0.194 C ATOM 50 O LIG 1 -8.899 3.042 1.299 0.00 0.00 -0.382 OA ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 32 44 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 10