REMARK Name = BDB027303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.500 0.107 -0.102 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.493 -0.754 0.403 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.138 -2.103 0.507 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.041 -2.645 0.118 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -1.965 -1.817 -0.414 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -1.724 -0.448 -0.535 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.231 -2.457 -0.833 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.987 -1.980 -1.921 0.00 0.00 +0.033 A ATOM 9 C LIG 1 -5.180 -2.605 -2.299 0.00 0.00 +0.077 A ATOM 10 CL LIG 1 -6.068 -1.986 -3.639 0.00 0.00 -0.081 Cl ATOM 11 C LIG 1 -5.637 -3.717 -1.599 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -6.779 -4.328 -1.948 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -4.911 -4.216 -0.526 0.00 0.00 +0.040 A ATOM 14 C LIG 1 -3.718 -3.591 -0.150 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.751 -0.289 0.768 0.00 0.00 -0.327 N ATOM 16 C LIG 1 2.637 0.241 -0.292 0.00 0.00 +0.129 C ATOM 17 C LIG 1 4.013 -0.499 -0.317 0.00 0.00 +0.064 C ATOM 18 C LIG 1 4.687 -0.321 1.071 0.00 0.00 +0.028 C ATOM 19 C LIG 1 3.709 -0.081 2.231 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.354 -0.746 2.024 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 3.801 -1.953 -0.578 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 3.281 -2.352 0.204 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 3.156 -2.059 -1.365 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 4.888 0.073 -1.471 0.00 0.00 +0.202 C BRANCH 24 25 ATOM 25 C LIG 1 6.284 -0.559 -1.566 0.00 0.00 +0.371 C ATOM 26 F LIG 1 7.053 -0.205 -0.506 0.00 0.00 -0.206 F ATOM 27 F LIG 1 6.908 -0.034 -2.661 0.00 0.00 -0.206 F ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 O LIG 1 4.978 1.509 -1.358 0.00 0.00 -0.384 OA ATOM 29 H LIG 1 5.785 1.779 -1.839 0.00 0.00 +0.210 HD ENDBRANCH 24 28 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 30 ATOM 30 C LIG 1 -0.242 1.601 -0.165 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -4.130 4.005 1.446 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -3.199 3.548 0.499 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -3.082 3.739 -0.865 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 -2.001 3.070 -1.206 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -1.442 2.423 -0.135 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -2.185 2.730 0.971 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -1.991 2.322 2.235 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -2.947 2.812 3.049 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -3.993 3.609 2.732 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -5.200 4.830 1.125 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -5.949 4.765 1.801 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -5.446 4.810 0.142 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 9