REMARK Name = BDB058976 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.398 -0.370 -0.979 0.00 0.00 -0.297 N ATOM 2 C LIG 1 -0.470 0.777 -0.899 0.00 0.00 +0.127 C ATOM 3 C LIG 1 0.910 0.412 -1.489 0.00 0.00 +0.127 C ATOM 4 N LIG 1 1.422 -0.823 -0.883 0.00 0.00 -0.294 N ATOM 5 C LIG 1 2.226 -0.833 0.256 0.00 0.00 +0.249 C ATOM 6 O LIG 1 2.290 -1.778 1.038 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 0.512 -1.954 -1.070 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -0.868 -1.650 -0.455 0.00 0.00 +0.127 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 3.086 0.331 0.514 0.00 0.00 +0.072 A ATOM 10 C LIG 1 2.874 1.100 1.652 0.00 0.00 +0.135 A ATOM 11 F LIG 1 1.860 0.834 2.486 0.00 0.00 -0.205 F ATOM 12 C LIG 1 3.692 2.192 1.917 0.00 0.00 +0.039 A ATOM 13 C LIG 1 4.738 2.507 1.045 0.00 0.00 +0.007 A ATOM 14 C LIG 1 4.981 1.723 -0.096 0.00 0.00 -0.041 A ATOM 15 C LIG 1 4.134 0.636 -0.364 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 6.105 2.096 -1.039 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 6.890 0.906 -1.573 0.00 0.00 +0.074 A ATOM 18 C LIG 1 7.878 0.214 -0.706 0.00 0.00 +0.011 A ATOM 19 C LIG 1 8.559 -0.870 -1.258 0.00 0.00 +0.050 A ATOM 20 C LIG 1 9.505 -1.577 -0.506 0.00 0.00 +0.014 A ATOM 21 C LIG 1 9.769 -1.197 0.808 0.00 0.00 +0.001 A ATOM 22 C LIG 1 9.091 -0.115 1.368 0.00 0.00 +0.001 A ATOM 23 C LIG 1 8.273 -1.266 -2.646 0.00 0.00 +0.272 A ATOM 24 O LIG 1 8.855 -2.205 -3.176 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 7.324 -0.523 -3.304 0.00 0.00 -0.242 N ATOM 26 H LIG 1 7.116 -0.783 -4.263 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 8.147 0.592 0.615 0.00 0.00 +0.010 A ATOM 28 N LIG 1 6.642 0.538 -2.797 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 9 BRANCH 1 31 ATOM 29 C LIG 1 -4.698 -0.717 0.263 0.00 0.00 +0.168 A ATOM 30 N LIG 1 -3.474 -1.061 -0.127 0.00 0.00 -0.194 NA ATOM 31 C LIG 1 -2.694 -0.070 -0.538 0.00 0.00 +0.223 A ATOM 32 N LIG 1 -3.109 1.193 -0.584 0.00 0.00 -0.181 NA ATOM 33 C LIG 1 -4.348 1.461 -0.186 0.00 0.00 +0.223 A ATOM 34 N LIG 1 -5.175 0.524 0.257 0.00 0.00 -0.194 NA BRANCH 29 38 ATOM 35 C LIG 1 -7.351 -3.762 1.647 0.00 0.00 +0.128 A ATOM 36 C LIG 1 -6.083 -4.140 1.222 0.00 0.00 +0.095 A ATOM 37 C LIG 1 -5.205 -3.137 0.765 0.00 0.00 +0.029 A ATOM 38 C LIG 1 -5.587 -1.789 0.734 0.00 0.00 +0.038 A ATOM 39 C LIG 1 -6.876 -1.535 1.184 0.00 0.00 +0.124 A ATOM 40 N LIG 1 -7.746 -2.478 1.629 0.00 0.00 -0.239 NA BRANCH 36 41 ATOM 41 C LIG 1 -5.659 -5.572 1.249 0.00 0.00 +0.421 C ATOM 42 F LIG 1 -6.460 -6.372 0.490 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -5.690 -6.105 2.504 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.392 -5.781 0.792 0.00 0.00 -0.166 F ENDBRANCH 36 41 BRANCH 35 45 ATOM 45 N LIG 1 -8.292 -4.675 2.118 0.00 0.00 -0.343 N ATOM 46 H LIG 1 -8.531 -5.363 1.409 0.00 0.00 +0.144 HD ATOM 47 H LIG 1 -7.957 -5.162 2.945 0.00 0.00 +0.144 HD ENDBRANCH 35 45 ENDBRANCH 29 38 BRANCH 33 48 ATOM 48 N LIG 1 -4.784 2.771 -0.201 0.00 0.00 -0.295 N ATOM 49 C LIG 1 -6.204 3.024 0.062 0.00 0.00 +0.136 C ATOM 50 C LIG 1 -6.468 4.537 0.035 0.00 0.00 +0.179 C ATOM 51 O LIG 1 -6.142 5.160 -1.217 0.00 0.00 -0.377 OA ATOM 52 C LIG 1 -5.118 4.472 -1.950 0.00 0.00 +0.179 C ATOM 53 C LIG 1 -4.098 3.742 -1.060 0.00 0.00 +0.136 C ENDBRANCH 33 48 ENDBRANCH 1 31 TORSDOF 8