REMARK Name = BDB020792 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.561 0.827 -1.242 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -1.755 -0.595 -0.934 0.00 0.00 -0.254 N ATOM 3 C LIG 1 -0.562 -1.221 -0.620 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.363 -2.380 -0.316 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.505 -0.222 -0.739 0.00 0.00 +0.048 A ATOM 6 C LIG 1 1.869 -0.380 -0.537 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.710 0.734 -0.708 0.00 0.00 -0.010 A ATOM 8 C LIG 1 2.112 1.959 -1.116 0.00 0.00 +0.045 A ATOM 9 C LIG 1 0.734 2.078 -1.313 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.218 3.250 -1.698 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.071 0.982 -1.120 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.287 1.738 -0.235 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.093 1.587 1.155 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.754 2.409 2.072 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.612 3.404 1.615 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.432 4.412 2.742 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.810 3.587 0.250 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.152 2.761 -0.667 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -1.368 0.472 -3.647 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -2.058 1.075 -2.562 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 4.241 0.661 -0.532 0.00 0.00 +0.122 C ATOM 22 C LIG 1 4.852 0.527 -1.940 0.00 0.00 +0.050 C BRANCH 21 23 ATOM 23 C LIG 1 4.789 -0.472 0.420 0.00 0.00 +0.148 C ATOM 24 C LIG 1 6.330 -0.507 0.470 0.00 0.00 +0.072 C ATOM 25 C LIG 1 6.789 -1.268 1.703 0.00 0.00 +0.163 C ATOM 26 O LIG 1 6.407 -0.621 2.916 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 5.227 0.171 2.832 0.00 0.00 +0.163 C ATOM 28 C LIG 1 4.213 -0.395 1.851 0.00 0.00 +0.072 C ATOM 29 F LIG 1 4.408 -1.686 -0.099 0.00 0.00 -0.238 F ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 O LIG 1 4.692 1.925 -0.005 0.00 0.00 -0.381 OA ATOM 31 H LIG 1 4.040 2.234 0.647 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 7 21 BRANCH 2 32 ATOM 32 C LIG 1 -3.085 -1.230 -0.963 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 -3.703 -1.316 0.430 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -4.837 -0.542 0.735 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -5.410 -0.583 2.008 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.861 -1.405 2.988 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -5.560 -1.449 4.558 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -3.746 -2.188 2.703 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -3.170 -2.144 1.431 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -3.078 -2.584 -1.687 0.00 0.00 +0.147 C BRANCH 40 41 ATOM 41 C LIG 1 -4.470 -3.064 -1.972 0.00 0.00 +0.307 C ATOM 42 O LIG 1 -4.961 -4.118 -1.604 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 -5.171 -2.228 -2.761 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 -6.030 -2.688 -2.881 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 2 32 TORSDOF 10