REMARK Name = BDB034553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.409 2.156 -2.265 0.00 0.00 +0.070 C ATOM 2 C LIG 1 -3.083 2.236 -0.883 0.00 0.00 +0.125 C ATOM 3 N LIG 1 -3.295 0.835 -0.490 0.00 0.00 -0.309 N ATOM 4 C LIG 1 -2.433 -0.058 -1.299 0.00 0.00 +0.077 C ATOM 5 C LIG 1 -1.552 0.906 -2.110 0.00 0.00 +0.042 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -4.457 0.384 0.116 0.00 0.00 +0.143 A ATOM 7 N LIG 1 -4.853 -0.847 -0.088 0.00 0.00 -0.156 NA ATOM 8 N LIG 1 -5.998 -1.272 0.511 0.00 0.00 -0.241 N ATOM 9 H LIG 1 -6.282 -2.226 0.316 0.00 0.00 +0.192 HD ATOM 10 C LIG 1 -6.807 -0.527 1.327 0.00 0.00 +0.277 A ATOM 11 O LIG 1 -7.833 -0.986 1.815 0.00 0.00 -0.266 OA ATOM 12 C LIG 1 -6.358 0.844 1.585 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -5.233 1.288 1.010 0.00 0.00 +0.063 A BRANCH 12 14 ATOM 14 C LIG 1 -7.213 1.626 2.498 0.00 0.00 +0.423 C ATOM 15 F LIG 1 -6.715 2.883 2.688 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -7.307 1.079 3.736 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -8.473 1.800 2.026 0.00 0.00 -0.166 F ENDBRANCH 12 14 ENDBRANCH 3 6 BRANCH 1 18 ATOM 18 N LIG 1 -3.392 2.018 -3.349 0.00 0.00 -0.326 NA ATOM 19 H LIG 1 -2.918 1.745 -4.210 0.00 0.00 +0.119 HD ATOM 20 H LIG 1 -4.037 1.256 -3.130 0.00 0.00 +0.119 HD ENDBRANCH 1 18 BRANCH 4 21 ATOM 21 C LIG 1 -1.625 -0.991 -0.381 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -0.937 -2.137 -1.121 0.00 0.00 +0.098 C BRANCH 22 23 ATOM 23 C LIG 1 0.312 -1.713 -1.870 0.00 0.00 +0.216 C ATOM 24 N LIG 1 1.463 -1.458 -1.148 0.00 0.00 -0.298 N ATOM 25 C LIG 1 2.641 -0.948 -1.858 0.00 0.00 +0.126 C ATOM 26 C LIG 1 3.507 -0.009 -0.998 0.00 0.00 +0.127 C ATOM 27 N LIG 1 3.809 -0.587 0.314 0.00 0.00 -0.297 N ATOM 28 C LIG 1 3.141 -1.825 0.701 0.00 0.00 +0.127 C ATOM 29 C LIG 1 1.661 -1.794 0.270 0.00 0.00 +0.126 C ATOM 30 O LIG 1 0.261 -1.567 -3.093 0.00 0.00 -0.276 OA BRANCH 27 31 ATOM 31 C LIG 1 5.025 -0.288 0.888 0.00 0.00 +0.218 A ATOM 32 N LIG 1 5.706 0.784 0.448 0.00 0.00 -0.222 NA ATOM 33 C LIG 1 6.883 1.075 1.039 0.00 0.00 +0.128 A ATOM 34 C LIG 1 7.418 0.342 2.067 0.00 0.00 +0.091 A ATOM 35 C LIG 1 6.665 -0.738 2.450 0.00 0.00 +0.128 A ATOM 36 N LIG 1 5.483 -1.063 1.886 0.00 0.00 -0.222 NA BRANCH 34 37 ATOM 37 C LIG 1 8.725 0.667 2.684 0.00 0.00 +0.420 C ATOM 38 F LIG 1 9.765 0.071 2.041 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.815 0.273 3.985 0.00 0.00 -0.166 F ATOM 40 F LIG 1 9.000 2.001 2.682 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 27 31 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 8