REMARK Name = BDB007428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.559 0.122 0.860 0.00 0.00 +0.078 C ATOM 2 C LIG 1 -0.607 1.604 0.443 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.691 2.426 1.129 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.360 3.199 0.178 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -3.386 4.067 0.490 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -3.759 4.144 1.826 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -3.124 3.361 2.797 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -3.515 3.441 4.076 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -4.752 4.973 2.179 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -1.873 2.922 -1.082 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.225 3.293 -1.954 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.090 2.487 2.457 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -0.909 1.919 -1.051 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.402 1.456 -2.058 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.873 2.074 0.660 0.00 0.00 +0.066 C ATOM 16 C LIG 1 1.712 0.763 0.633 0.00 0.00 +0.152 C ATOM 17 N LIG 1 0.752 -0.359 0.396 0.00 0.00 -0.290 NA ATOM 18 C LIG 1 1.197 -1.588 1.049 0.00 0.00 +0.106 C ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 1.132 2.925 1.905 0.00 0.00 -0.040 A ATOM 20 C LIG 1 1.209 2.385 3.201 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.425 3.212 4.305 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 1.512 2.518 5.878 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 1.567 4.586 4.144 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.485 5.139 2.869 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.269 4.317 1.760 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 2.774 0.780 -0.481 0.00 0.00 +0.231 C ATOM 27 N LIG 1 3.884 0.089 -0.221 0.00 0.00 -0.314 N ATOM 28 H LIG 1 4.107 0.230 -1.217 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.666 1.372 -1.550 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 5.138 -0.631 -0.036 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 5.144 -2.005 -0.708 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 5.432 -1.930 -2.212 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 4.517 -1.021 -2.822 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 3.667 -1.502 -2.901 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 5.315 -3.297 -2.901 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 3.982 -3.790 -2.756 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 3.942 -4.649 -3.213 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -1.790 -0.806 0.667 0.00 0.00 +0.026 C BRANCH 38 39 ATOM 39 C LIG 1 -2.303 -1.430 -0.685 0.00 0.00 -0.033 C ATOM 40 C LIG 1 -3.274 -0.461 -1.371 0.00 0.00 +0.011 C ATOM 41 C LIG 1 -1.155 -1.785 -1.641 0.00 0.00 +0.011 C BRANCH 39 42 ATOM 42 C LIG 1 -3.070 -2.746 -0.269 0.00 0.00 +0.009 C BRANCH 42 44 ATOM 43 C LIG 1 -5.440 -2.892 -1.269 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -4.042 -3.513 -1.200 0.00 0.00 -0.017 C ATOM 45 C LIG 1 -3.517 -3.830 -2.594 0.00 0.00 +0.007 C ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 12