REMARK Name = BDB020067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.225 -0.217 1.392 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.380 0.862 0.510 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.661 1.301 0.153 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.782 0.656 0.691 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.642 -0.407 1.597 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -1.355 -0.838 1.941 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.831 2.406 -0.772 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -1.250 3.711 -0.814 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -1.700 4.399 -1.887 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -2.567 3.564 -2.482 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -3.267 3.996 -3.668 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -2.677 2.359 -1.861 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -0.272 4.297 0.168 0.00 0.00 +0.437 C ATOM 14 F LIG 1 0.972 3.763 0.013 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -0.129 5.646 0.058 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -0.633 4.055 1.458 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 2.134 -0.551 0.881 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.938 -0.193 -0.040 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.116 -0.732 1.788 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.254 -1.310 2.860 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.480 -1.027 1.122 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 5.946 1.595 -2.474 0.00 0.00 +0.047 C ATOM 23 C LIG 1 5.627 1.338 -1.033 0.00 0.00 -0.015 A ATOM 24 C LIG 1 6.247 2.086 -0.031 0.00 0.00 +0.126 A ATOM 25 F LIG 1 7.115 3.053 -0.361 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.982 1.852 1.313 0.00 0.00 +0.039 A ATOM 27 C LIG 1 5.090 0.843 1.676 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.468 0.052 0.696 0.00 0.00 -0.027 A ATOM 29 C LIG 1 4.742 0.317 -0.660 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.775 -2.334 0.414 0.00 0.00 +0.014 C ATOM 31 C LIG 1 2.836 -3.515 0.516 0.00 0.00 +0.006 C ATOM 32 C LIG 1 3.025 -2.826 -0.806 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -3.866 -1.093 2.156 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 -4.337 -2.095 1.229 0.00 0.00 -0.315 N ATOM 35 C LIG 1 -5.376 -1.933 0.358 0.00 0.00 +0.089 C ATOM 36 N LIG 1 -5.997 -0.841 0.083 0.00 0.00 -0.289 NA ATOM 37 H LIG 1 -6.744 -1.024 -0.594 0.00 0.00 +0.188 HD ATOM 38 C LIG 1 -5.749 -3.265 -0.249 0.00 0.00 +0.072 C ATOM 39 C LIG 1 -4.527 -4.114 0.107 0.00 0.00 +0.026 C ATOM 40 C LIG 1 -3.970 -3.487 1.387 0.00 0.00 +0.107 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8