REMARK Name = BDB007430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.801 0.796 -0.504 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.323 -0.505 0.112 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.636 -1.028 -0.430 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -4.495 -1.317 0.633 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.767 -1.824 0.463 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -6.196 -2.036 -0.848 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -5.357 -1.728 -1.931 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -5.779 -1.918 -3.190 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -7.775 -2.666 -1.121 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -3.893 -0.977 1.830 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.317 -1.031 2.746 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.074 -1.214 -1.732 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.644 -0.406 1.625 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.930 0.052 2.502 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.072 -1.443 0.024 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.138 -0.459 -0.092 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -0.427 0.925 0.013 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.482 1.137 1.018 0.00 0.00 +0.123 HD ENDROOT BRANCH 16 19 ATOM 19 C LIG 1 1.222 -0.684 0.995 0.00 0.00 +0.233 C ATOM 20 N LIG 1 2.415 0.026 0.878 0.00 0.00 -0.297 N ATOM 21 C LIG 1 2.741 0.928 -0.238 0.00 0.00 +0.127 C ATOM 22 C LIG 1 4.069 1.677 -0.051 0.00 0.00 +0.126 C ATOM 23 N LIG 1 5.164 0.772 0.301 0.00 0.00 -0.298 N ATOM 24 C LIG 1 6.413 0.966 -0.266 0.00 0.00 +0.219 C ATOM 25 O LIG 1 6.671 1.873 -1.049 0.00 0.00 -0.275 OA ATOM 26 C LIG 1 4.852 -0.310 1.241 0.00 0.00 +0.126 C ATOM 27 C LIG 1 3.464 -0.171 1.882 0.00 0.00 +0.127 C ATOM 28 O LIG 1 1.042 -1.475 1.923 0.00 0.00 -0.274 OA BRANCH 24 29 ATOM 29 C LIG 1 7.479 -0.009 0.105 0.00 0.00 +0.075 C ATOM 30 C LIG 1 8.934 0.402 0.057 0.00 0.00 +0.013 C ATOM 31 C LIG 1 8.270 0.179 1.381 0.00 0.00 +0.013 C ENDBRANCH 24 29 ENDBRANCH 16 19 BRANCH 15 32 ATOM 32 C LIG 1 -1.102 -2.504 -1.074 0.00 0.00 -0.040 A ATOM 33 C LIG 1 -0.863 -2.217 -2.428 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -0.930 -3.227 -3.391 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -0.643 -2.845 -5.044 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -1.235 -4.535 -3.027 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -1.476 -4.837 -1.690 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -1.411 -3.830 -0.723 0.00 0.00 +0.004 A ENDBRANCH 15 32 BRANCH 1 39 ATOM 39 C LIG 1 -2.646 2.089 -0.558 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -4.101 2.525 1.524 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.969 3.048 0.626 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -1.749 3.409 1.482 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -3.491 4.367 -0.008 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 5