REMARK Name = BDB020054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.501 -1.179 -0.352 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.852 0.126 0.018 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -2.195 0.477 0.220 0.00 0.00 +0.002 A ATOM 4 C LIG 1 -3.174 -0.523 0.083 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.835 -1.843 -0.263 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.488 -2.162 -0.476 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.579 1.845 0.594 0.00 0.00 +0.083 A ATOM 8 C LIG 1 -2.441 2.956 -0.247 0.00 0.00 +0.083 A ATOM 9 C LIG 1 -2.840 4.210 0.248 0.00 0.00 +0.054 A ATOM 10 C LIG 1 -3.360 4.310 1.528 0.00 0.00 +0.142 A ATOM 11 F LIG 1 -3.745 5.497 2.009 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -3.472 3.167 2.289 0.00 0.00 +0.149 A ATOM 13 N LIG 1 -3.093 1.944 1.850 0.00 0.00 -0.252 NA BRANCH 8 14 ATOM 14 C LIG 1 -1.889 2.829 -1.635 0.00 0.00 +0.419 C ATOM 15 F LIG 1 -2.501 1.870 -2.381 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -2.000 3.978 -2.361 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -0.558 2.527 -1.645 0.00 0.00 -0.166 F ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 20 ATOM 18 N LIG 1 1.701 -0.597 -1.184 0.00 0.00 -0.304 N ATOM 19 H LIG 1 1.303 0.288 -1.459 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 0.914 -1.560 -0.594 0.00 0.00 +0.245 C ATOM 21 O LIG 1 1.302 -2.684 -0.302 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 3.124 -0.784 -1.367 0.00 0.00 +0.107 C BRANCH 22 29 ATOM 23 C LIG 1 4.374 3.203 1.531 0.00 0.00 +0.047 C ATOM 24 C LIG 1 4.512 1.755 1.175 0.00 0.00 -0.015 A ATOM 25 C LIG 1 5.326 0.917 1.938 0.00 0.00 +0.126 A ATOM 26 F LIG 1 6.009 1.417 2.978 0.00 0.00 -0.205 F ATOM 27 C LIG 1 5.444 -0.436 1.646 0.00 0.00 +0.039 A ATOM 28 C LIG 1 4.734 -0.977 0.574 0.00 0.00 +0.008 A ATOM 29 C LIG 1 3.899 -0.166 -0.213 0.00 0.00 -0.027 A ATOM 30 C LIG 1 3.790 1.202 0.107 0.00 0.00 +0.011 A ENDBRANCH 22 29 BRANCH 22 31 ATOM 31 C LIG 1 3.536 -0.163 -2.680 0.00 0.00 +0.014 C ATOM 32 C LIG 1 3.319 -0.916 -3.972 0.00 0.00 +0.006 C ATOM 33 C LIG 1 4.714 -0.708 -3.451 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 5 34 ATOM 34 C LIG 1 -3.907 -2.905 -0.372 0.00 0.00 +0.161 C BRANCH 34 35 ATOM 35 N LIG 1 -4.371 -3.313 0.933 0.00 0.00 -0.295 N ATOM 36 C LIG 1 -5.524 -2.853 1.516 0.00 0.00 +0.296 A ATOM 37 N LIG 1 -6.423 -2.063 1.050 0.00 0.00 -0.250 NA ATOM 38 H LIG 1 -7.126 -1.962 1.791 0.00 0.00 +0.191 HD ATOM 39 O LIG 1 -5.665 -3.368 2.798 0.00 0.00 -0.431 OA ATOM 40 C LIG 1 -4.498 -4.135 2.912 0.00 0.00 +0.217 A ATOM 41 C LIG 1 -3.728 -4.112 1.830 0.00 0.00 +0.129 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 8