REMARK Name = BDB044799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.893 0.424 0.490 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.275 -0.578 0.364 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.419 0.257 -0.262 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.803 -0.355 -0.083 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.412 -0.510 -1.330 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.672 -1.048 -1.499 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.339 -1.469 -0.353 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.741 -1.361 0.912 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.913 -2.153 -0.490 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -2.558 -0.099 -2.334 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.738 -0.154 -3.326 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.461 -0.810 1.050 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.334 0.316 -1.829 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.397 0.658 -2.533 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.179 1.686 0.337 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.761 2.831 -0.542 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -1.925 4.141 0.224 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -2.937 3.997 1.361 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -3.006 2.575 1.921 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -1.651 1.876 1.817 0.00 0.00 +0.023 C ATOM 21 N LIG 1 0.306 1.789 0.322 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 0.646 2.393 1.075 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 0.013 -1.915 -0.303 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -0.514 -3.092 0.254 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -1.236 -3.014 1.383 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -0.295 -4.338 -0.335 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -0.951 -5.767 0.368 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 0.461 -4.435 -1.500 0.00 0.00 +0.023 A ATOM 29 C LIG 1 0.996 -3.282 -2.070 0.00 0.00 +0.002 A ATOM 30 C LIG 1 0.774 -2.034 -1.477 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 1.260 1.124 2.796 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.558 0.341 1.887 0.00 0.00 +0.231 C ATOM 33 N LIG 1 2.486 -0.614 2.172 0.00 0.00 -0.314 N ATOM 34 H LIG 1 2.813 -0.552 3.130 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.240 -1.469 1.274 0.00 0.00 +0.107 C BRANCH 35 36 ATOM 36 C LIG 1 4.653 -0.937 1.021 0.00 0.00 +0.052 C BRANCH 36 37 ATOM 37 C LIG 1 4.677 0.237 0.037 0.00 0.00 +0.141 C BRANCH 37 38 ATOM 38 O LIG 1 4.224 -0.234 -1.237 0.00 0.00 -0.389 OA ATOM 39 H LIG 1 5.008 -0.650 -1.650 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 6.085 0.820 -0.136 0.00 0.00 +0.187 C BRANCH 40 41 ATOM 41 O LIG 1 6.936 -0.173 -0.713 0.00 0.00 -0.392 OA ATOM 42 H LIG 1 7.808 0.243 -0.833 0.00 0.00 +0.210 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 8