REMARK Name = BDB039205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.680 0.451 -0.483 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.619 -0.398 -0.221 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.261 0.121 -0.077 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.186 -0.933 -0.006 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.488 -2.313 -0.047 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.466 -3.270 -0.007 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.123 -2.901 0.107 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.832 -1.534 0.173 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.341 -0.812 0.299 0.00 0.00 -0.322 N ATOM 10 C LIG 1 -0.015 0.534 0.247 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.291 0.693 0.171 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.923 -2.756 -0.198 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.829 -0.565 0.111 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.891 -1.709 0.344 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.858 0.115 -0.430 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.011 1.660 0.269 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -0.484 2.912 -0.442 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -1.574 3.981 -0.580 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -2.568 4.020 0.591 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -1.979 3.424 1.874 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.414 2.007 1.711 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -3.877 3.339 0.207 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -4.190 2.198 0.512 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.675 4.118 -0.557 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -4.314 5.006 -0.744 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.339 2.615 -1.093 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.273 1.709 -0.808 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.691 -1.364 0.459 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 C LIG 1 -2.155 -2.086 -0.824 0.00 0.00 +0.062 C BRANCH 29 30 ATOM 30 C LIG 1 -3.658 -2.190 -0.968 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -4.295 -3.436 -0.878 0.00 0.00 +0.045 A ATOM 32 C LIG 1 -5.680 -3.523 -1.005 0.00 0.00 +0.159 A ATOM 33 F LIG 1 -6.273 -4.721 -0.916 0.00 0.00 -0.202 F ATOM 34 C LIG 1 -6.440 -2.381 -1.221 0.00 0.00 +0.158 A ATOM 35 F LIG 1 -7.771 -2.468 -1.341 0.00 0.00 -0.202 F ATOM 36 C LIG 1 -5.826 -1.137 -1.314 0.00 0.00 +0.041 A ATOM 37 C LIG 1 -4.437 -1.042 -1.193 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 -1.804 -2.211 1.740 0.00 0.00 +0.181 C BRANCH 38 39 ATOM 39 O LIG 1 -3.154 -2.520 2.072 0.00 0.00 -0.393 OA ATOM 40 H LIG 1 -3.645 -1.685 2.182 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 9 28 TORSDOF 9