REMARK Name = BDB010392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.208 -1.062 -1.815 0.00 0.00 +0.199 A ATOM 2 N LIG 1 0.217 -0.262 -1.274 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.722 -1.089 -0.685 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.215 -2.361 -0.907 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.791 -3.492 -0.477 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.909 -3.260 0.207 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.484 -2.064 0.482 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.913 -0.930 0.028 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.948 -2.330 -1.612 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.641 -4.441 0.718 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.812 -4.261 1.351 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.277 -3.387 1.526 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.259 -5.473 1.699 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.301 -5.708 2.289 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.349 -6.409 1.278 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.294 -5.684 0.632 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 N LIG 1 2.293 -0.553 -2.446 0.00 0.00 -0.308 N ATOM 18 H LIG 1 2.549 0.417 -2.312 0.00 0.00 +0.149 HD BRANCH 17 20 ATOM 19 C LIG 1 4.137 -1.075 -3.945 0.00 0.00 +0.033 C ATOM 20 C LIG 1 3.471 -1.409 -2.607 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 C LIG 1 4.380 -1.209 -1.402 0.00 0.00 -0.025 A ATOM 22 C LIG 1 5.276 -0.135 -1.298 0.00 0.00 +0.043 A ATOM 23 C LIG 1 6.044 0.027 -0.147 0.00 0.00 +0.124 A ATOM 24 F LIG 1 6.890 1.063 -0.065 0.00 0.00 -0.205 F ATOM 25 C LIG 1 5.942 -0.858 0.918 0.00 0.00 +0.038 A ATOM 26 C LIG 1 5.050 -1.924 0.837 0.00 0.00 +0.003 A ATOM 27 C LIG 1 4.272 -2.094 -0.312 0.00 0.00 +0.005 A ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 8 28 ATOM 28 N LIG 1 -2.487 0.294 0.286 0.00 0.00 -0.324 N ATOM 29 H LIG 1 -2.254 1.020 -0.373 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.771 0.522 0.949 0.00 0.00 +0.072 C ATOM 31 C LIG 1 -3.908 -0.203 2.285 0.00 0.00 +0.028 C BRANCH 30 32 ATOM 32 C LIG 1 -5.010 0.312 0.075 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -5.299 -1.001 -0.711 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -5.987 -0.116 -1.773 0.00 0.00 +0.001 C ATOM 35 C LIG 1 -5.063 1.029 -1.305 0.00 0.00 +0.005 C ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 8 28 BRANCH 2 36 ATOM 36 C LIG 1 0.191 1.189 -1.312 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 0.594 1.857 0.016 0.00 0.00 +0.009 C ATOM 38 C LIG 1 0.280 3.360 -0.044 0.00 0.00 +0.005 C ATOM 39 C LIG 1 0.695 4.081 1.236 0.00 0.00 +0.003 C ATOM 40 C LIG 1 2.177 3.857 1.557 0.00 0.00 -0.014 C ATOM 41 C LIG 1 2.558 4.550 2.864 0.00 0.00 +0.007 C ATOM 42 C LIG 1 2.496 2.360 1.625 0.00 0.00 +0.003 C ATOM 43 C LIG 1 2.079 1.634 0.347 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 9