REMARK Name = BDB006986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.847 -1.486 0.246 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.523 -1.655 0.374 0.00 0.00 -0.269 N ATOM 3 C LIG 1 1.612 -0.772 0.226 0.00 0.00 +0.047 A ATOM 4 C LIG 1 2.805 -1.467 0.430 0.00 0.00 -0.001 A ATOM 5 C LIG 1 4.007 -0.797 0.341 0.00 0.00 +0.120 A ATOM 6 N LIG 1 4.081 0.519 0.070 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 2.909 1.173 -0.127 0.00 0.00 +0.222 A ATOM 8 C LIG 1 2.575 -2.929 0.705 0.00 0.00 +0.009 C ATOM 9 C LIG 1 3.055 -3.784 -0.474 0.00 0.00 +0.017 C ATOM 10 C LIG 1 3.238 -3.390 2.005 0.00 0.00 +0.017 C ATOM 11 C LIG 1 1.653 0.580 -0.051 0.00 0.00 +0.091 A ATOM 12 C LIG 1 1.035 -2.961 0.821 0.00 0.00 +0.124 C ATOM 13 O LIG 1 -1.610 -2.409 0.563 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 14 ATOM 14 C LIG 1 -1.379 -0.153 -0.295 0.00 0.00 +0.181 C BRANCH 14 21 ATOM 15 C LIG 1 -5.137 -1.797 -3.161 0.00 0.00 +0.025 C ATOM 16 C LIG 1 -4.745 -0.874 -2.006 0.00 0.00 +0.065 C ATOM 17 N LIG 1 -5.613 -1.132 -0.835 0.00 0.00 -0.311 NA ATOM 18 H LIG 1 -6.171 -1.971 -0.984 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -4.824 -1.298 0.392 0.00 0.00 +0.102 C ATOM 20 C LIG 1 -3.706 -0.233 0.584 0.00 0.00 +0.092 C ATOM 21 N LIG 1 -2.821 -0.124 -0.601 0.00 0.00 -0.287 NA ATOM 22 C LIG 1 -3.218 -0.978 -1.725 0.00 0.00 +0.103 C BRANCH 20 23 ATOM 23 C LIG 1 -4.343 1.143 0.881 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 N LIG 1 -3.514 1.966 1.750 0.00 0.00 -0.267 N ATOM 25 N LIG 1 -2.689 2.907 1.231 0.00 0.00 -0.177 NA ATOM 26 C LIG 1 -2.124 3.463 2.308 0.00 0.00 +0.172 A ATOM 27 C LIG 1 -2.588 2.879 3.488 0.00 0.00 +0.161 A ATOM 28 F LIG 1 -2.232 3.192 4.736 0.00 0.00 -0.202 F ATOM 29 C LIG 1 -3.487 1.918 3.119 0.00 0.00 +0.146 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 7 30 ATOM 30 O LIG 1 2.913 2.540 -0.399 0.00 0.00 -0.437 OA BRANCH 30 31 ATOM 31 C LIG 1 4.125 3.072 -0.769 0.00 0.00 +0.149 A ATOM 32 C LIG 1 4.574 3.021 -2.093 0.00 0.00 +0.083 A ATOM 33 CL LIG 1 3.648 2.263 -3.337 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 5.793 3.613 -2.433 0.00 0.00 +0.024 A ATOM 35 C LIG 1 6.551 4.264 -1.457 0.00 0.00 +0.002 A ATOM 36 C LIG 1 6.090 4.331 -0.141 0.00 0.00 +0.004 A ATOM 37 C LIG 1 4.873 3.741 0.203 0.00 0.00 +0.048 A ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 6