REMARK Name = BDB012068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.256 0.837 0.129 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.605 -0.664 0.032 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.128 -0.730 0.306 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.405 -1.493 1.609 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.244 -2.575 1.346 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.667 -3.452 2.322 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.217 -3.220 3.621 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.369 -2.139 3.913 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -3.709 -4.276 4.889 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.559 -2.615 0.003 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.144 -3.305 -0.446 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.955 -1.264 2.902 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.958 -1.582 -0.700 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.096 -1.408 -1.900 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.600 0.747 0.426 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.394 1.497 0.811 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.231 1.429 1.821 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.064 -1.342 -1.217 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.591 -2.579 -1.099 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.702 -3.145 0.114 0.00 0.00 -0.204 F ATOM 21 C LIG 1 1.133 -3.224 -2.212 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.955 -4.728 -2.041 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.019 -2.648 -3.474 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.357 -1.430 -3.616 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.180 -0.783 -2.499 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.168 0.705 0.242 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.060 0.404 -0.723 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 1.032 1.016 0.962 0.00 0.00 +0.235 C ATOM 29 O LIG 1 0.984 1.336 2.149 0.00 0.00 -0.274 OA BRANCH 26 31 ATOM 30 C LIG 1 4.459 0.168 -0.233 0.00 0.00 +0.142 A ATOM 31 C LIG 1 3.506 0.664 0.685 0.00 0.00 +0.076 A ATOM 32 C LIG 1 3.915 1.072 1.955 0.00 0.00 +0.028 A ATOM 33 C LIG 1 5.263 0.995 2.314 0.00 0.00 +0.017 A ATOM 34 C LIG 1 6.210 0.510 1.407 0.00 0.00 +0.062 A ATOM 35 C LIG 1 5.807 0.097 0.130 0.00 0.00 +0.062 A BRANCH 30 37 ATOM 36 C LIG 1 4.830 -0.910 -2.331 0.00 0.00 +0.277 C ATOM 37 O LIG 1 3.950 -0.216 -1.453 0.00 0.00 -0.493 OA ENDBRANCH 30 37 BRANCH 34 38 ATOM 38 C LIG 1 7.628 0.453 1.839 0.00 0.00 +0.337 C ATOM 39 O LIG 1 8.059 0.796 2.924 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 8.445 -0.035 0.888 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 9.329 -0.015 1.310 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 34 38 ENDBRANCH 26 31 ENDBRANCH 1 28 BRANCH 15 42 ATOM 42 C LIG 1 -3.230 1.358 -0.850 0.00 0.00 +0.029 C BRANCH 42 43 ATOM 43 C LIG 1 -3.727 2.838 -0.806 0.00 0.00 -0.005 C ATOM 44 C LIG 1 -2.568 3.848 -0.734 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -4.681 3.074 0.375 0.00 0.00 +0.013 C BRANCH 43 46 ATOM 46 C LIG 1 -4.500 3.109 -2.115 0.00 0.00 +0.219 C ATOM 47 F LIG 1 -3.672 2.929 -3.180 0.00 0.00 -0.249 F ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 15 42 TORSDOF 9