REMARK Name = BDB012074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.093 0.159 -1.228 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.724 -0.444 0.043 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.233 -0.246 -0.184 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -3.064 -0.281 1.083 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.024 -1.287 0.978 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.933 -1.563 1.977 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.861 -0.782 3.130 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.905 0.241 3.257 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.967 -1.070 4.418 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.915 -1.921 -0.248 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.493 -2.686 -0.568 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.995 0.499 2.226 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.888 -1.384 -1.016 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.581 -1.779 -2.129 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.263 1.119 -0.898 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.078 1.125 -1.784 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.657 2.063 -1.764 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.253 -1.833 0.443 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.012 -2.104 1.795 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -0.162 -1.128 2.701 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.461 -3.357 2.213 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.789 -3.663 3.875 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.652 -4.373 1.280 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.387 -4.128 -0.066 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.062 -2.871 -0.482 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.269 0.004 -0.659 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.108 -0.988 -0.818 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.227 0.883 -0.885 0.00 0.00 +0.235 C ATOM 29 O LIG 1 1.282 2.109 -0.816 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.467 -0.810 -0.134 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.590 0.291 -0.256 0.00 0.00 +0.076 A ATOM 32 C LIG 1 4.052 1.579 0.021 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.376 1.780 0.424 0.00 0.00 +0.015 A ATOM 34 C LIG 1 6.242 0.690 0.559 0.00 0.00 +0.040 A ATOM 35 C LIG 1 5.788 -0.604 0.272 0.00 0.00 +0.060 A BRANCH 34 36 ATOM 36 C LIG 1 7.659 0.858 0.979 0.00 0.00 +0.242 C ATOM 37 O LIG 1 8.510 0.020 0.707 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 7.971 1.967 1.715 0.00 0.00 -0.325 N ATOM 39 H LIG 1 7.267 2.522 2.183 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 8.911 1.999 2.091 0.00 0.00 +0.145 HD ENDBRANCH 34 36 BRANCH 30 42 ATOM 41 C LIG 1 4.792 -3.157 -0.425 0.00 0.00 +0.277 C ATOM 42 O LIG 1 3.915 -2.035 -0.437 0.00 0.00 -0.493 OA ENDBRANCH 30 42 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 43 ATOM 43 C LIG 1 -3.558 1.427 -1.677 0.00 0.00 +0.029 C BRANCH 43 44 ATOM 44 C LIG 1 -3.775 2.910 -1.960 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -2.904 3.600 -2.993 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -4.329 3.276 -3.328 0.00 0.00 +0.010 C BRANCH 44 47 ATOM 47 C LIG 1 -4.292 3.713 -0.789 0.00 0.00 +0.220 C ATOM 48 F LIG 1 -3.385 3.675 0.223 0.00 0.00 -0.248 F ENDBRANCH 44 47 ENDBRANCH 43 44 ENDBRANCH 15 43 TORSDOF 8