REMARK Name = BDB042430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.313 0.986 -1.317 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.971 -0.358 -1.026 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.626 -0.720 -0.869 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.596 0.233 -0.949 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -0.966 1.561 -1.212 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -0.029 2.521 -1.284 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -2.296 1.940 -1.395 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -7.985 3.723 -1.328 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -6.596 3.613 -1.767 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -5.665 3.472 -0.626 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -5.240 2.025 -0.289 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -4.685 1.305 -1.466 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -5.013 1.924 -2.773 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -6.444 2.502 -2.735 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 0.812 -0.162 -0.762 0.00 0.00 -0.015 A ATOM 16 C LIG 1 1.202 -0.954 0.334 0.00 0.00 +0.009 A ATOM 17 C LIG 1 2.536 -1.337 0.516 0.00 0.00 +0.013 A ATOM 18 C LIG 1 3.513 -0.928 -0.397 0.00 0.00 +0.037 A ATOM 19 C LIG 1 3.140 -0.157 -1.501 0.00 0.00 +0.013 A ATOM 20 C LIG 1 1.806 0.225 -1.676 0.00 0.00 +0.009 A BRANCH 18 21 ATOM 21 C LIG 1 4.944 -1.308 -0.247 0.00 0.00 +0.244 C ATOM 22 N LIG 1 5.394 -1.497 1.044 0.00 0.00 -0.311 N ATOM 23 H LIG 1 4.809 -1.206 1.815 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 5.664 -1.404 -1.234 0.00 0.00 -0.270 OA BRANCH 22 25 ATOM 25 C LIG 1 6.789 -1.778 1.323 0.00 0.00 +0.108 C BRANCH 25 26 ATOM 26 C LIG 1 7.664 -0.514 1.297 0.00 0.00 +0.010 C ATOM 27 C LIG 1 9.150 -0.863 1.490 0.00 0.00 +0.033 C ATOM 28 C LIG 1 9.566 -0.709 2.946 0.00 0.00 +0.160 C ATOM 29 O LIG 1 9.384 0.616 3.446 0.00 0.00 -0.380 OA ATOM 30 C LIG 1 8.363 1.377 2.801 0.00 0.00 +0.160 C ATOM 31 C LIG 1 7.199 0.509 2.349 0.00 0.00 +0.033 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 18 21 ENDBRANCH 4 15 BRANCH 2 32 ATOM 32 N LIG 1 -4.024 -1.309 -0.993 0.00 0.00 -0.296 N ATOM 33 H LIG 1 -4.903 -0.785 -1.043 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 -4.181 -2.400 -0.096 0.00 0.00 +0.148 A ATOM 35 C LIG 1 -5.309 -3.209 -0.276 0.00 0.00 +0.102 A ATOM 36 C LIG 1 -5.455 -4.184 0.701 0.00 0.00 +0.155 A ATOM 37 CL LIG 1 -6.829 -5.228 0.718 0.00 0.00 -0.060 Cl ATOM 38 N LIG 1 -4.578 -4.451 1.684 0.00 0.00 -0.222 NA ATOM 39 C LIG 1 -3.509 -3.655 1.702 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -3.263 -2.640 0.863 0.00 0.00 -0.219 NA BRANCH 35 41 ATOM 41 N LIG 1 -6.305 -2.889 -1.233 0.00 0.00 -0.353 N ATOM 42 H LIG 1 -6.899 -3.688 -1.452 0.00 0.00 +0.143 HD ATOM 43 H LIG 1 -5.891 -2.478 -2.070 0.00 0.00 +0.143 HD ENDBRANCH 35 41 ENDBRANCH 32 34 ENDBRANCH 2 32 TORSDOF 8