REMARK Name = BDB007012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.046 -2.603 -0.367 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.249 -2.694 -0.860 0.00 0.00 -0.269 N ATOM 3 C LIG 1 2.106 -1.762 -1.475 0.00 0.00 +0.043 A ATOM 4 C LIG 1 3.354 -2.345 -1.686 0.00 0.00 -0.001 A ATOM 5 C LIG 1 4.357 -1.603 -2.271 0.00 0.00 +0.117 A ATOM 6 N LIG 1 4.174 -0.328 -2.670 0.00 0.00 -0.259 NA ATOM 7 C LIG 1 2.944 0.224 -2.483 0.00 0.00 +0.047 A ATOM 8 C LIG 1 3.414 -3.763 -1.186 0.00 0.00 +0.009 C ATOM 9 C LIG 1 4.322 -3.866 0.044 0.00 0.00 +0.017 C ATOM 10 C LIG 1 3.865 -4.744 -2.270 0.00 0.00 +0.017 C ATOM 11 C LIG 1 1.881 -0.464 -1.890 0.00 0.00 +0.047 A ATOM 12 C LIG 1 1.935 -3.996 -0.805 0.00 0.00 +0.124 C ATOM 13 O LIG 1 -0.635 -3.633 -0.016 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -0.687 -1.208 -0.251 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 -3.846 -3.499 1.735 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -4.143 -2.159 1.060 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -4.256 -1.150 2.135 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 -5.224 -1.076 2.444 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -3.746 0.148 1.689 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -2.252 0.116 1.217 0.00 0.00 +0.085 C ATOM 21 N LIG 1 -1.894 -1.191 0.587 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -3.068 -1.827 -0.020 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 -1.930 1.393 0.362 0.00 0.00 +0.104 C BRANCH 23 24 ATOM 24 N LIG 1 -2.024 2.726 0.954 0.00 0.00 -0.295 NA ATOM 25 C LIG 1 -3.323 3.409 0.894 0.00 0.00 +0.160 C ATOM 26 C LIG 1 -3.309 4.391 2.068 0.00 0.00 +0.262 C ATOM 27 F LIG 1 -4.197 3.992 3.016 0.00 0.00 -0.204 F ATOM 28 F LIG 1 -3.643 5.641 1.700 0.00 0.00 -0.204 F ATOM 29 C LIG 1 -1.903 4.330 2.623 0.00 0.00 +0.092 C ATOM 30 C LIG 1 -1.495 2.902 2.304 0.00 0.00 +0.090 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 31 ATOM 31 C LIG 1 2.756 1.646 -2.966 0.00 0.00 +0.093 C BRANCH 31 32 ATOM 32 C LIG 1 2.522 2.639 -1.853 0.00 0.00 -0.006 A ATOM 33 C LIG 1 1.233 3.120 -1.592 0.00 0.00 +0.130 A ATOM 34 F LIG 1 0.200 2.686 -2.332 0.00 0.00 -0.205 F ATOM 35 C LIG 1 0.991 4.027 -0.569 0.00 0.00 +0.077 A ATOM 36 C LIG 1 2.053 4.453 0.214 0.00 0.00 +0.126 A ATOM 37 F LIG 1 1.833 5.317 1.212 0.00 0.00 -0.205 F ATOM 38 C LIG 1 3.344 3.987 -0.012 0.00 0.00 +0.039 A ATOM 39 C LIG 1 3.582 3.079 -1.046 0.00 0.00 +0.009 A ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 6