REMARK Name = BDB042794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.167 -0.452 -0.212 0.00 0.00 +0.088 C ATOM 2 C LIG 1 -1.657 -0.587 -0.618 0.00 0.00 +0.090 C ATOM 3 C LIG 1 -2.481 0.574 -0.015 0.00 0.00 +0.055 C ATOM 4 N LIG 1 -3.750 0.428 0.143 0.00 0.00 -0.279 NA ATOM 5 C LIG 1 -4.612 1.483 0.675 0.00 0.00 +0.221 C ATOM 6 C LIG 1 -3.917 2.750 1.107 0.00 0.00 +0.185 C ATOM 7 C LIG 1 -2.481 2.896 0.837 0.00 0.00 +0.033 A ATOM 8 C LIG 1 -1.832 4.103 1.109 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -0.481 4.224 0.815 0.00 0.00 +0.126 A ATOM 10 F LIG 1 0.144 5.384 1.055 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.233 3.162 0.270 0.00 0.00 +0.062 A ATOM 12 C LIG 1 -0.400 1.937 0.039 0.00 0.00 +0.040 A ATOM 13 O LIG 1 -4.520 3.667 1.662 0.00 0.00 -0.290 OA ATOM 14 C LIG 1 -1.774 1.828 0.300 0.00 0.00 +0.028 A ATOM 15 N LIG 1 0.308 0.895 -0.560 0.00 0.00 -0.339 N ATOM 16 H LIG 1 1.333 0.976 -0.497 0.00 0.00 +0.146 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -2.225 -1.955 -0.231 0.00 0.00 -0.018 A ATOM 18 C LIG 1 -2.625 -2.910 -1.183 0.00 0.00 +0.045 A ATOM 19 CL LIG 1 -2.505 -2.634 -2.885 0.00 0.00 -0.083 Cl ATOM 20 C LIG 1 -3.123 -4.154 -0.779 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.232 -4.468 0.574 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -2.844 -3.536 1.530 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.346 -2.294 1.134 0.00 0.00 +0.006 A ENDBRANCH 2 17 BRANCH 1 26 ATOM 24 N LIG 1 2.797 -0.421 -1.072 0.00 0.00 -0.300 NA ATOM 25 C LIG 1 2.184 -1.462 -0.253 0.00 0.00 +0.090 C ATOM 26 C LIG 1 0.771 -1.525 -0.847 0.00 0.00 +0.025 C ATOM 27 C LIG 1 1.027 -1.326 -2.350 0.00 0.00 +0.022 C ATOM 28 C LIG 1 2.446 -0.762 -2.452 0.00 0.00 +0.085 C BRANCH 24 29 ATOM 29 C LIG 1 4.235 -0.231 -0.868 0.00 0.00 +0.112 C BRANCH 29 30 ATOM 30 C LIG 1 4.581 0.343 0.519 0.00 0.00 +0.174 C BRANCH 30 32 ATOM 31 C LIG 1 4.212 2.158 1.982 0.00 0.00 +0.194 C ATOM 32 O LIG 1 3.934 1.607 0.703 0.00 0.00 -0.382 OA ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 1 26 TORSDOF 5