REMARK Name = BDB008704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.470 -1.688 -0.391 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.090 -1.512 -0.311 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.760 -2.462 -0.848 0.00 0.00 +0.184 A ATOM 4 N LIG 1 2.064 -2.105 -0.703 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 2.068 -0.944 -0.068 0.00 0.00 +0.162 A ATOM 6 N LIG 1 0.355 -3.596 -1.436 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -0.974 -3.717 -1.431 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.763 -0.576 0.246 0.00 0.00 -0.314 N ATOM 9 N LIG 1 -1.896 -2.841 -0.945 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.294 -0.195 0.252 0.00 0.00 +0.108 A ATOM 11 N LIG 1 3.149 1.121 0.505 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 4.277 1.806 0.773 0.00 0.00 +0.113 A ATOM 13 C LIG 1 5.545 1.241 0.790 0.00 0.00 +0.043 A ATOM 14 C LIG 1 5.715 -0.119 0.505 0.00 0.00 +0.033 A ATOM 15 C LIG 1 4.537 -0.833 0.241 0.00 0.00 +0.054 A BRANCH 14 16 ATOM 16 N LIG 1 6.974 -0.732 0.527 0.00 0.00 -0.336 N ATOM 17 C LIG 1 8.167 0.105 0.397 0.00 0.00 +0.129 C ATOM 18 C LIG 1 7.108 -2.097 0.013 0.00 0.00 +0.129 C ENDBRANCH 14 16 ENDBRANCH 5 10 BRANCH 1 19 ATOM 19 N LIG 1 -2.382 -0.750 0.067 0.00 0.00 -0.324 N ATOM 20 H LIG 1 -2.052 0.200 -0.069 0.00 0.00 +0.148 HD BRANCH 19 22 ATOM 21 C LIG 1 -4.044 -0.442 -1.712 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -3.800 -0.901 -0.272 0.00 0.00 +0.072 C BRANCH 22 23 ATOM 23 C LIG 1 -4.625 -0.019 0.685 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -4.597 -0.421 2.187 0.00 0.00 +0.005 C ATOM 25 C LIG 1 -5.908 -1.193 1.953 0.00 0.00 +0.001 C ATOM 26 C LIG 1 -6.157 -0.282 0.737 0.00 0.00 +0.005 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 19 BRANCH 7 27 ATOM 27 C LIG 1 -1.570 -4.962 -2.032 0.00 0.00 +0.375 C ATOM 28 O LIG 1 -0.963 -5.885 -2.546 0.00 0.00 -0.242 OA BRANCH 27 29 ATOM 29 O LIG 1 -2.931 -4.932 -1.929 0.00 0.00 -0.475 OA ATOM 30 H LIG 1 -3.200 -4.099 -1.475 0.00 0.00 +0.296 HD ENDBRANCH 27 29 ENDBRANCH 7 27 BRANCH 8 31 ATOM 31 C LIG 1 0.364 0.476 1.178 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -0.214 1.709 0.518 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -1.226 2.421 1.184 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -1.793 3.564 0.616 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.345 4.040 -0.624 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.324 3.342 -1.283 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.241 2.197 -0.714 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -1.972 5.263 -1.248 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -2.380 6.180 -0.328 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.133 5.928 -2.090 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.075 4.954 -1.984 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 10