REMARK Name = BDB005859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.456 -0.837 -1.001 0.00 0.00 +0.153 A ATOM 2 N LIG 1 -0.526 -0.195 -0.194 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -0.851 1.151 -0.161 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -1.807 1.278 -1.165 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -2.304 2.528 -1.532 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.797 3.604 -0.830 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -0.905 3.489 0.183 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.434 2.273 0.567 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.163 0.060 -1.667 0.00 0.00 -0.228 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.224 4.991 -1.134 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -3.281 5.247 -1.922 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.933 4.625 -2.365 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.411 6.581 -1.975 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.282 7.184 -2.582 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.409 7.149 -1.235 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.652 6.064 -0.691 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.399 2.268 1.759 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.047 1.548 2.910 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.871 1.581 4.031 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.464 0.683 5.436 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 2.026 2.343 3.981 0.00 0.00 +0.130 A ATOM 22 N LIG 1 2.397 3.069 2.902 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.565 3.032 1.831 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -2.421 -2.734 -2.349 0.00 0.00 +0.061 C ATOM 25 C LIG 1 -1.625 -2.348 -1.096 0.00 0.00 +0.193 C ATOM 26 F LIG 1 -0.383 -2.911 -1.281 0.00 0.00 -0.229 F BRANCH 25 27 ATOM 27 C LIG 1 -2.293 -2.927 0.147 0.00 0.00 +0.031 A ATOM 28 C LIG 1 -3.542 -2.480 0.592 0.00 0.00 +0.130 A ATOM 29 F LIG 1 -4.198 -1.524 -0.077 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -4.141 -3.010 1.733 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -3.497 -4.013 2.452 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -2.257 -4.484 2.023 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -1.661 -3.949 0.879 0.00 0.00 +0.010 A ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 0.643 -0.832 0.395 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 1.809 -1.024 -0.597 0.00 0.00 +0.009 C ATOM 36 C LIG 1 2.861 -1.970 -0.011 0.00 0.00 +0.005 C ATOM 37 C LIG 1 3.952 -2.308 -1.032 0.00 0.00 +0.003 C ATOM 38 C LIG 1 4.371 -1.127 -1.926 0.00 0.00 -0.014 C ATOM 39 C LIG 1 3.846 -1.287 -3.356 0.00 0.00 +0.007 C ATOM 40 C LIG 1 3.948 0.214 -1.321 0.00 0.00 +0.003 C ATOM 41 C LIG 1 2.451 0.311 -1.019 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 6