REMARK Name = BDB062588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 1.072 -1.440 -0.617 0.00 0.00 +0.194 C ENDROOT BRANCH 1 4 ATOM 2 O UNK A 0 3.343 -3.181 -0.473 0.00 0.00 -0.226 OA ATOM 3 C UNK A 0 3.431 -2.036 -0.051 0.00 0.00 +0.401 C ATOM 4 N UNK A 1 2.443 -1.125 -0.199 0.00 0.00 -0.267 N ATOM 5 H UNK A 1 2.637 -0.189 0.143 0.00 0.00 +0.153 HD BRANCH 3 6 ATOM 6 O UNK A 0 4.495 -1.478 0.555 0.00 0.00 -0.446 OA BRANCH 6 7 ATOM 7 C UNK A 0 5.601 -2.371 0.719 0.00 0.00 +0.269 C BRANCH 7 8 ATOM 8 C UNK A 0 6.706 -1.625 1.420 0.00 0.00 -0.010 A ATOM 9 C UNK A 0 7.037 -1.918 2.750 0.00 0.00 +0.007 A ATOM 10 C UNK A 0 8.061 -1.221 3.394 0.00 0.00 +0.000 A ATOM 11 C UNK A 0 8.759 -0.222 2.718 0.00 0.00 +0.000 A ATOM 12 C UNK A 0 8.433 0.083 1.398 0.00 0.00 +0.000 A ATOM 13 C UNK A 0 7.411 -0.613 0.752 0.00 0.00 +0.007 A ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 4 BRANCH 1 14 ATOM 14 C UNK A 1 0.907 -1.779 -2.111 0.00 0.00 +0.326 C ATOM 15 O UNK A 1 -0.090 -1.511 -2.769 0.00 0.00 -0.249 OA BRANCH 14 16 ATOM 16 O UNK A 1 1.899 -2.533 -2.639 0.00 0.00 -0.479 OA ATOM 17 H UNK A 1 2.533 -2.876 -1.966 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 1 18 ATOM 18 C UNK A 1 0.088 -0.340 -0.174 0.00 0.00 +0.103 C BRANCH 18 19 ATOM 19 S UNK A 1 0.681 1.373 -0.488 0.00 0.00 -0.154 S BRANCH 19 20 ATOM 20 C UNK A 1 -0.192 1.759 -2.044 0.00 0.00 +0.104 C BRANCH 20 21 ATOM 21 C UNK A 1 -1.688 1.867 -1.884 0.00 0.00 -0.038 A ATOM 22 C UNK A 1 -2.538 0.956 -2.524 0.00 0.00 +0.005 A ATOM 23 C UNK A 1 -3.924 1.049 -2.377 0.00 0.00 +0.004 A ATOM 24 C UNK A 1 -4.491 2.062 -1.594 0.00 0.00 -0.043 A ATOM 25 C UNK A 1 -3.643 2.977 -0.957 0.00 0.00 +0.004 A ATOM 26 C UNK A 1 -2.257 2.883 -1.104 0.00 0.00 +0.005 A BRANCH 24 27 ATOM 27 C UNK A 1 -5.988 2.148 -1.416 0.00 0.00 +0.070 C BRANCH 27 28 ATOM 28 C UNK A 1 -6.499 1.363 -0.228 0.00 0.00 -0.043 A ATOM 29 C UNK A 1 -6.596 1.966 1.035 0.00 0.00 +0.005 A ATOM 30 C UNK A 1 -7.050 1.236 2.136 0.00 0.00 +0.020 A ATOM 31 C UNK A 1 -7.405 -0.102 1.980 0.00 0.00 +0.041 A ATOM 32 CL UNK A 1 -7.962 -1.002 3.337 0.00 0.00 -0.084 Cl ATOM 33 C UNK A 1 -7.310 -0.717 0.734 0.00 0.00 +0.020 A ATOM 34 C UNK A 1 -6.856 0.013 -0.367 0.00 0.00 +0.005 A ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 12