REMARK Name = BDB020155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.860 0.126 -0.296 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.598 -0.389 -1.371 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.999 -0.446 -1.313 0.00 0.00 -0.016 A ATOM 4 C LIG 1 -3.649 0.025 -0.163 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.924 0.528 0.927 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.523 0.568 0.853 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.769 -0.991 -2.439 0.00 0.00 -0.006 A ATOM 8 C LIG 1 -4.240 -2.325 -2.460 0.00 0.00 +0.065 A ATOM 9 C LIG 1 -4.972 -2.777 -3.575 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -5.228 -1.924 -4.642 0.00 0.00 +0.124 A ATOM 11 F LIG 1 -5.925 -2.374 -5.693 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.774 -0.615 -4.633 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -4.048 -0.151 -3.536 0.00 0.00 +0.012 A BRANCH 8 14 ATOM 14 C LIG 1 -3.983 -3.275 -1.311 0.00 0.00 +0.418 C ATOM 15 F LIG 1 -4.597 -2.887 -0.157 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -2.662 -3.419 -1.019 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -4.438 -4.540 -1.552 0.00 0.00 -0.166 F ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 20 ATOM 18 N LIG 1 1.206 0.351 -1.571 0.00 0.00 -0.304 N ATOM 19 H LIG 1 0.616 0.616 -2.347 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 0.626 0.183 -0.328 0.00 0.00 +0.245 C ATOM 21 O LIG 1 1.277 0.105 0.708 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 2.638 0.552 -1.709 0.00 0.00 +0.112 C BRANCH 22 23 ATOM 23 C LIG 1 3.152 -0.344 -2.831 0.00 0.00 -0.025 A ATOM 24 C LIG 1 3.906 -1.488 -2.514 0.00 0.00 +0.027 A ATOM 25 C LIG 1 4.375 -2.343 -3.518 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 5.301 -3.719 -3.033 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 4.086 -2.069 -4.857 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 4.630 -3.075 -6.151 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 3.325 -0.944 -5.184 0.00 0.00 +0.022 A ATOM 30 C LIG 1 2.858 -0.090 -4.180 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 3.022 2.022 -1.919 0.00 0.00 +0.122 C BRANCH 31 34 ATOM 32 N LIG 1 2.960 3.105 0.319 0.00 0.00 -0.308 N ATOM 33 H LIG 1 2.462 3.747 0.932 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 2.404 2.965 -0.912 0.00 0.00 +0.215 C ATOM 35 O LIG 1 1.409 3.627 -1.210 0.00 0.00 -0.276 OA BRANCH 32 36 ATOM 36 C LIG 1 3.996 2.305 0.942 0.00 0.00 +0.178 C BRANCH 36 37 ATOM 37 C LIG 1 4.399 2.902 2.289 0.00 0.00 +0.150 C ATOM 38 O LIG 1 3.945 3.977 2.686 0.00 0.00 -0.296 OA BRANCH 37 40 ATOM 39 C LIG 1 5.688 2.694 4.452 0.00 0.00 +0.012 C ATOM 40 C LIG 1 5.408 2.094 3.086 0.00 0.00 +0.072 C ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 31 34 ENDBRANCH 22 31 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 5 41 ATOM 41 C LIG 1 -3.634 0.988 2.183 0.00 0.00 +0.159 C BRANCH 41 42 ATOM 42 N LIG 1 -3.497 0.016 3.245 0.00 0.00 -0.313 N ATOM 43 C LIG 1 -2.619 0.172 4.320 0.00 0.00 +0.204 A ATOM 44 N LIG 1 -1.866 1.186 4.553 0.00 0.00 -0.268 NA ATOM 45 H LIG 1 -1.333 1.017 5.406 0.00 0.00 +0.190 HD ATOM 46 N LIG 1 -2.756 -1.014 5.051 0.00 0.00 -0.320 N ATOM 47 C LIG 1 -1.946 -1.382 6.185 0.00 0.00 +0.152 C ATOM 48 C LIG 1 -3.647 -1.860 4.400 0.00 0.00 +0.106 A ATOM 49 C LIG 1 -4.102 -1.233 3.307 0.00 0.00 +0.107 A ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 12