REMARK Name = BDB064306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.107 -0.009 -1.357 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.471 -0.677 -0.083 0.00 0.00 +0.060 C ATOM 3 C LIG 1 -2.025 -0.421 -0.183 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -1.969 1.033 -0.808 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -0.938 0.933 -1.859 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -0.490 1.848 -1.991 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.054 -2.025 0.426 0.00 0.00 -0.022 A ATOM 8 C LIG 1 0.464 -3.143 -0.334 0.00 0.00 +0.063 A ATOM 9 CL LIG 1 0.330 -3.169 -2.062 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 0.969 -4.298 0.307 0.00 0.00 +0.060 A ATOM 11 CL LIG 1 1.495 -5.701 -0.568 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 1.067 -4.362 1.696 0.00 0.00 +0.021 A ATOM 13 C LIG 1 0.664 -3.280 2.461 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.170 -2.137 1.834 0.00 0.00 +0.005 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -2.740 -0.360 1.197 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.308 0.504 2.224 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -1.233 1.286 2.053 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -2.948 0.592 3.460 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -4.061 -0.194 3.709 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -4.859 -0.100 5.228 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -4.530 -1.057 2.728 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.879 -1.134 1.489 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 2.473 -0.079 -0.787 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.329 -1.079 -0.894 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 1.412 0.764 -1.048 0.00 0.00 +0.235 C ATOM 26 O LIG 1 1.442 1.993 -1.052 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 4.679 -0.830 -0.213 0.00 0.00 +0.142 A ATOM 28 C LIG 1 3.790 0.251 -0.408 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.236 1.559 -0.216 0.00 0.00 +0.028 A ATOM 30 C LIG 1 5.560 1.800 0.166 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.442 0.732 0.358 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.000 -0.584 0.169 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 5.006 -3.196 -0.278 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.136 -2.079 -0.422 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 7.853 0.943 0.765 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.674 0.065 0.956 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.168 2.241 0.912 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.112 2.230 1.175 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -2.727 -1.373 -1.234 0.00 0.00 +0.091 C BRANCH 39 40 ATOM 40 N LIG 1 -2.796 -2.806 -0.915 0.00 0.00 -0.329 NA ATOM 41 H LIG 1 -1.903 -3.242 -1.140 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 -3.453 -3.249 -1.560 0.00 0.00 +0.118 HD ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 43 ATOM 43 C LIG 1 -3.308 1.563 -1.366 0.00 0.00 +0.025 C BRANCH 43 44 ATOM 44 C LIG 1 -3.479 3.106 -1.486 0.00 0.00 -0.036 C ATOM 45 C LIG 1 -2.388 3.761 -2.345 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -3.487 3.762 -0.093 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -4.845 3.378 -2.151 0.00 0.00 +0.010 C ENDBRANCH 43 44 ENDBRANCH 4 43 TORSDOF 11