REMARK Name = BDB029058 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.269 -1.530 0.957 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.724 -1.867 -0.287 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.806 -1.067 -0.582 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.458 -1.250 -1.863 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.862 -2.247 -2.645 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.756 -2.963 -2.209 0.00 0.00 +0.204 A ATOM 7 C LIG 1 4.435 -2.512 -3.947 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.427 -0.589 -2.226 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 4.026 -0.208 0.531 0.00 0.00 +0.014 A ATOM 10 N LIG 1 2.158 -2.816 -1.066 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.056 -0.526 1.470 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 5.013 0.835 0.750 0.00 0.00 -0.012 A ATOM 13 C LIG 1 5.732 0.893 1.955 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.689 1.898 2.191 0.00 0.00 +0.081 A ATOM 15 C LIG 1 6.918 2.852 1.195 0.00 0.00 +0.164 A ATOM 16 C LIG 1 6.199 2.790 0.000 0.00 0.00 +0.166 A ATOM 17 F LIG 1 6.428 3.719 -0.941 0.00 0.00 -0.202 F ATOM 18 C LIG 1 5.253 1.799 -0.231 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 7.391 1.869 3.507 0.00 0.00 +0.245 C ATOM 20 O LIG 1 7.131 1.023 4.356 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 8.339 2.818 3.746 0.00 0.00 -0.325 N ATOM 22 H LIG 1 8.823 2.815 4.632 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 8.557 3.527 3.053 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 7.834 3.863 1.347 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 7.820 4.383 0.517 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.109 -2.113 1.615 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.263 -0.585 0.247 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.613 -0.085 0.121 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.238 -1.742 1.005 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -1.225 -2.428 1.272 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -3.688 0.084 -1.145 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -3.446 1.218 -1.841 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -2.198 1.738 -1.832 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -1.135 1.175 -1.156 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.418 1.926 -1.222 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -1.358 -0.003 -0.441 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -2.646 -0.547 -0.452 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 C LIG 1 -9.029 -0.446 1.163 0.00 0.00 +0.104 C ATOM 39 N LIG 1 -7.739 -0.071 0.575 0.00 0.00 -0.304 NA ATOM 40 C LIG 1 -6.963 -1.284 0.241 0.00 0.00 +0.103 C ATOM 41 C LIG 1 -5.442 -1.040 0.117 0.00 0.00 +0.122 C ATOM 42 N LIG 1 -4.982 -0.464 -1.161 0.00 0.00 -0.314 N ATOM 43 C LIG 1 -5.953 0.225 -2.013 0.00 0.00 +0.108 C ATOM 44 C LIG 1 -6.703 1.327 -1.273 0.00 0.00 +0.034 C ATOM 45 C LIG 1 -7.964 0.808 -0.580 0.00 0.00 +0.085 C ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7