REMARK Name = BDB049148 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.361 -0.497 0.122 0.00 0.00 +0.158 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -0.297 2.133 -0.085 0.00 0.00 +0.131 A ATOM 3 C LIG 1 0.031 0.916 0.524 0.00 0.00 +0.016 A ATOM 4 C LIG 1 0.848 1.237 1.671 0.00 0.00 +0.006 A ATOM 5 C LIG 1 1.089 2.608 1.650 0.00 0.00 +0.049 A ATOM 6 C LIG 1 1.887 3.260 2.599 0.00 0.00 +0.046 A ATOM 7 C LIG 1 2.449 2.479 3.611 0.00 0.00 +0.043 A ATOM 8 C LIG 1 2.219 1.109 3.679 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 3.443 3.231 4.801 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 1.420 0.478 2.718 0.00 0.00 +0.012 A ATOM 11 N LIG 1 0.411 3.115 0.574 0.00 0.00 -0.349 N ATOM 12 H LIG 1 0.381 4.093 0.314 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -1.156 2.500 -1.190 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -1.121 3.593 -1.740 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.021 1.500 -1.488 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -4.161 2.436 -2.115 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -2.904 1.735 -2.593 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -0.084 -0.798 -1.328 0.00 0.00 +0.178 A ATOM 19 N LIG 1 1.119 -0.601 -2.000 0.00 0.00 -0.195 N ATOM 20 N LIG 1 0.857 -0.675 -3.331 0.00 0.00 -0.039 NA ATOM 21 N LIG 1 -0.397 -1.073 -3.445 0.00 0.00 -0.023 NA ATOM 22 N LIG 1 -0.990 -1.162 -2.224 0.00 0.00 -0.111 NA BRANCH 19 23 ATOM 23 C LIG 1 2.444 -0.365 -1.554 0.00 0.00 +0.069 A ATOM 24 C LIG 1 2.884 -0.764 -0.292 0.00 0.00 +0.028 A ATOM 25 C LIG 1 4.195 -0.491 0.117 0.00 0.00 +0.006 A ATOM 26 C LIG 1 5.096 0.164 -0.732 0.00 0.00 -0.045 A ATOM 27 C LIG 1 4.660 0.527 -2.012 0.00 0.00 +0.006 A ATOM 28 C LIG 1 3.352 0.256 -2.425 0.00 0.00 +0.028 A BRANCH 26 29 ATOM 29 C LIG 1 6.506 0.462 -0.253 0.00 0.00 +0.013 C ATOM 30 C LIG 1 6.747 1.969 -0.140 0.00 0.00 +0.012 C ATOM 31 C LIG 1 7.562 -0.197 -1.144 0.00 0.00 +0.012 C ENDBRANCH 26 29 ENDBRANCH 19 23 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 N LIG 1 -1.782 -0.631 0.491 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -2.318 -0.161 -0.243 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -2.215 -2.022 0.620 0.00 0.00 +0.085 C BRANCH 34 35 ATOM 35 C LIG 1 -3.716 -2.119 0.964 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -4.628 -1.617 -0.165 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -6.106 -1.638 0.237 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -6.443 -2.695 1.287 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -5.553 -3.920 1.153 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -4.071 -3.577 1.328 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 1 32 TORSDOF 10