REMARK Name = BDB008489 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.094 -3.248 -1.054 0.00 0.00 -0.245 OA ATOM 2 C LIG 1 0.143 -2.058 -1.168 0.00 0.00 +0.343 C ATOM 3 C LIG 1 -0.842 -0.961 -1.190 0.00 0.00 +0.074 C ATOM 4 C LIG 1 -0.135 0.175 -1.237 0.00 0.00 +0.020 C ATOM 5 C LIG 1 1.326 -0.120 -1.268 0.00 0.00 +0.242 C ATOM 6 O LIG 1 1.391 -1.541 -1.294 0.00 0.00 -0.425 OA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.246 -1.163 -1.153 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -2.996 -1.879 -0.170 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -4.340 -1.793 -0.542 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -5.373 -2.374 0.206 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -5.017 -3.063 1.369 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -3.689 -3.171 1.769 0.00 0.00 +0.021 A ATOM 13 CL LIG 1 -6.252 -3.792 2.324 0.00 0.00 -0.083 Cl ATOM 14 N LIG 1 -4.395 -1.075 -1.714 0.00 0.00 -0.360 N ATOM 15 H LIG 1 -5.245 -0.871 -2.223 0.00 0.00 +0.165 HD ATOM 16 C LIG 1 -2.670 -2.584 1.009 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -3.137 -0.686 -2.091 0.00 0.00 +0.092 A ENDBRANCH 3 7 BRANCH 5 18 ATOM 18 O LIG 1 1.840 0.396 -2.485 0.00 0.00 -0.352 OA ATOM 19 H LIG 1 2.771 0.114 -2.510 0.00 0.00 +0.214 HD ENDBRANCH 5 18 BRANCH 4 20 ATOM 20 C LIG 1 -0.660 1.579 -1.315 0.00 0.00 +0.073 C BRANCH 20 21 ATOM 21 C LIG 1 -0.648 2.325 0.001 0.00 0.00 -0.043 A ATOM 22 C LIG 1 -1.390 1.863 1.099 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -1.378 2.560 2.309 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -0.633 3.730 2.427 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -0.618 4.588 3.918 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 0.096 4.212 1.343 0.00 0.00 +0.020 A ATOM 27 C LIG 1 0.084 3.515 0.132 0.00 0.00 +0.005 A ENDBRANCH 20 21 ENDBRANCH 4 20 BRANCH 5 28 ATOM 28 C LIG 1 2.109 0.415 -0.045 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 C LIG 1 3.584 0.054 -0.044 0.00 0.00 -0.041 A ATOM 30 C LIG 1 4.009 -1.212 0.386 0.00 0.00 +0.006 A ATOM 31 C LIG 1 5.365 -1.543 0.373 0.00 0.00 +0.038 A ATOM 32 C LIG 1 6.295 -0.610 -0.068 0.00 0.00 +0.123 A ATOM 33 F LIG 1 7.595 -0.928 -0.080 0.00 0.00 -0.205 F ATOM 34 C LIG 1 5.895 0.650 -0.496 0.00 0.00 +0.038 A ATOM 35 C LIG 1 4.540 0.984 -0.485 0.00 0.00 +0.006 A ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 6