REMARK Name = BDB007343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.269 0.421 1.078 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.190 -0.655 -0.045 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.543 -0.863 -0.701 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.951 -2.184 -0.505 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.139 -2.681 -0.997 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.941 -1.797 -1.721 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.553 -0.460 -1.929 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.435 -2.351 -2.375 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.998 -2.875 0.223 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -2.037 -3.853 0.474 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.345 0.019 -1.411 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -0.904 -2.074 0.525 0.00 0.00 +0.230 C ATOM 13 O LIG 1 0.080 -2.441 1.147 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.005 -0.220 -0.954 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.425 1.131 -0.345 0.00 0.00 +0.150 C ATOM 16 N LIG 1 0.083 1.006 1.094 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.086 1.930 1.522 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.213 -0.260 -2.461 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.349 -1.511 -3.090 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.262 -2.625 -2.345 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.572 -1.620 -4.463 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -0.761 -3.163 -5.201 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.645 -0.474 -5.248 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.487 0.776 -4.652 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.270 0.883 -3.274 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.924 1.414 -0.500 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.727 0.601 0.272 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.237 0.152 1.045 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.340 2.267 -1.279 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.157 0.784 0.384 0.00 0.00 +0.075 C ATOM 31 C LIG 1 4.907 0.778 -0.951 0.00 0.00 +0.053 C ATOM 32 C LIG 1 6.337 0.365 -0.601 0.00 0.00 +0.116 C ATOM 33 C LIG 1 6.296 -0.201 0.820 0.00 0.00 +0.033 C ATOM 34 C LIG 1 4.816 -0.369 1.137 0.00 0.00 +0.025 C BRANCH 32 35 ATOM 35 O LIG 1 6.800 -0.633 -1.501 0.00 0.00 -0.392 OA ATOM 36 H LIG 1 6.724 -0.272 -2.402 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 37 ATOM 37 C LIG 1 -1.715 -0.084 2.468 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -3.627 1.530 2.949 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -2.295 0.959 3.470 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -1.331 2.119 3.757 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.576 0.226 4.800 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6