REMARK Name = BDB040295 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.416 3.020 0.997 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.326 2.135 0.367 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.893 0.988 -0.327 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.522 0.752 -0.374 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.766 -0.365 -1.018 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.625 -0.059 -0.714 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.733 1.126 0.023 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.705 1.723 0.447 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.631 1.625 0.235 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.040 2.757 0.916 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.694 -0.907 -1.113 0.00 0.00 +0.037 A ATOM 12 C LIG 1 1.453 -2.038 -1.919 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.472 -2.927 -2.343 0.00 0.00 -0.039 A ATOM 14 C LIG 1 3.776 -2.620 -1.915 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.045 -1.508 -1.121 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.012 -0.660 -0.725 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 2.166 -4.197 -3.305 0.00 0.00 +0.013 C ATOM 18 C LIG 1 2.934 -5.535 -3.001 0.00 0.00 +0.087 C ATOM 19 C LIG 1 1.728 -5.989 -2.159 0.00 0.00 +0.251 C ATOM 20 F LIG 1 1.395 -7.294 -2.265 0.00 0.00 -0.206 F ATOM 21 F LIG 1 1.796 -5.712 -0.837 0.00 0.00 -0.206 F ATOM 22 C LIG 1 0.865 -5.018 -2.989 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 2.217 -3.755 -4.784 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 3.587 -3.356 -5.213 0.00 0.00 +0.134 A ATOM 25 N LIG 1 4.005 -2.080 -5.487 0.00 0.00 -0.320 N ATOM 26 C LIG 1 3.230 -0.869 -5.452 0.00 0.00 +0.151 C ATOM 27 C LIG 1 5.324 -2.173 -5.804 0.00 0.00 +0.224 A ATOM 28 N LIG 1 5.702 -3.428 -5.742 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 4.609 -4.173 -5.376 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 -3.863 0.048 -0.989 0.00 0.00 +0.418 C ATOM 31 F LIG 1 -5.163 0.432 -0.881 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.617 -0.087 -2.321 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -3.794 -1.209 -0.473 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 -2.921 4.240 1.742 0.00 0.00 +0.119 C BRANCH 34 40 ATOM 35 C LIG 1 -2.143 4.048 5.485 0.00 0.00 +0.067 C ATOM 36 N LIG 1 -3.555 3.869 5.913 0.00 0.00 -0.311 NA ATOM 37 H LIG 1 -4.028 4.746 5.685 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 -4.205 2.839 5.085 0.00 0.00 +0.096 C ATOM 39 C LIG 1 -4.206 3.186 3.572 0.00 0.00 +0.100 C ATOM 40 N LIG 1 -3.118 4.097 3.184 0.00 0.00 -0.295 NA ATOM 41 C LIG 1 -1.904 3.816 3.958 0.00 0.00 +0.103 C BRANCH 35 43 ATOM 42 C LIG 1 -1.236 3.478 7.809 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.184 3.178 6.316 0.00 0.00 +0.016 C ENDBRANCH 35 43 ENDBRANCH 34 40 ENDBRANCH 1 34 TORSDOF 8