REMARK Name = BDB029221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.225 2.134 -1.238 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.809 2.414 -0.033 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.935 1.629 0.087 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.746 1.771 1.278 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -5.223 2.700 2.185 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -4.062 3.415 1.923 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.950 2.914 3.418 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.788 1.148 1.457 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -5.033 0.826 -1.079 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -3.324 3.313 0.856 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.957 1.166 -1.884 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -6.002 -0.190 -1.441 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -6.726 -0.111 -2.631 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -6.548 0.914 -3.479 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -7.653 -1.095 -2.949 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -8.352 -1.020 -4.093 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -7.877 -2.178 -2.097 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.160 -2.283 -0.900 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -6.225 -1.279 -0.582 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -7.308 -3.404 0.075 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -6.585 -3.498 1.060 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.273 -4.335 -0.165 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.840 -4.301 -1.006 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.361 -5.118 0.467 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -8.806 -3.118 -2.476 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -9.172 -2.832 -3.337 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -2.040 2.786 -1.762 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.515 2.430 0.099 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.249 2.936 0.603 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.766 2.155 -1.236 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.043 1.500 -1.984 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 2.739 0.880 1.172 0.00 0.00 +0.126 A ATOM 33 N LIG 1 2.769 1.248 2.469 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 1.748 1.979 2.963 0.00 0.00 +0.235 A ATOM 35 F LIG 1 1.835 2.322 4.260 0.00 0.00 -0.182 F ATOM 36 C LIG 1 0.652 2.389 2.226 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 -0.584 3.338 2.968 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 0.599 2.021 0.882 0.00 0.00 +0.060 A ATOM 39 C LIG 1 1.658 1.262 0.369 0.00 0.00 +0.068 A BRANCH 32 42 ATOM 40 C LIG 1 4.944 -1.236 2.407 0.00 0.00 +0.029 C ATOM 41 C LIG 1 5.012 0.005 1.515 0.00 0.00 +0.086 C ATOM 42 N LIG 1 3.785 0.107 0.693 0.00 0.00 -0.310 N ATOM 43 C LIG 1 3.890 -0.275 -0.722 0.00 0.00 +0.122 C ATOM 44 C LIG 1 4.987 -1.338 -0.941 0.00 0.00 +0.103 C ATOM 45 N LIG 1 6.339 -0.909 -0.532 0.00 0.00 -0.297 NA ATOM 46 C LIG 1 6.287 0.019 0.618 0.00 0.00 +0.106 C BRANCH 45 47 ATOM 47 C LIG 1 7.215 -2.073 -0.312 0.00 0.00 +0.116 C BRANCH 47 48 ATOM 48 C LIG 1 8.698 -1.695 -0.398 0.00 0.00 +0.134 C ATOM 49 O LIG 1 9.539 -2.886 -0.407 0.00 0.00 -0.375 OA ATOM 50 C LIG 1 10.249 -2.396 -1.569 0.00 0.00 +0.163 C ATOM 51 C LIG 1 9.236 -1.277 -1.774 0.00 0.00 +0.061 C ENDBRANCH 47 48 ENDBRANCH 45 47 ENDBRANCH 32 42 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9