REMARK Name = BDB006336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.696 -3.107 -1.970 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.756 -2.694 -0.890 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.965 -1.654 0.068 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.159 -1.608 0.894 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.260 -0.697 1.959 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.801 0.184 2.182 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.938 0.163 1.372 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.048 -2.562 0.426 0.00 0.00 -0.339 N ATOM 9 C LIG 1 2.022 -0.745 0.304 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.479 -3.268 -0.617 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.147 -4.420 -1.288 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.026 1.138 1.665 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.293 0.792 1.249 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.474 -0.145 0.920 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.779 2.174 2.273 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.444 1.640 1.511 0.00 0.00 +0.100 C ATOM 17 C LIG 1 5.932 1.475 2.952 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.506 1.359 0.461 0.00 0.00 -0.027 A ATOM 19 C LIG 1 7.443 0.320 0.591 0.00 0.00 +0.007 A ATOM 20 C LIG 1 8.378 0.072 -0.419 0.00 0.00 +0.020 A ATOM 21 C LIG 1 8.379 0.850 -1.573 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 9.524 0.535 -2.817 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 7.452 1.876 -1.727 0.00 0.00 +0.020 A ATOM 24 C LIG 1 6.518 2.126 -0.718 0.00 0.00 +0.007 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 -2.374 -2.798 1.000 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -3.366 -1.718 0.631 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -3.717 -1.480 -0.704 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -4.641 -0.484 -1.035 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -5.232 0.314 -0.045 0.00 0.00 -0.017 A ATOM 30 C LIG 1 -4.886 0.062 1.292 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -3.974 -0.944 1.627 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 -6.190 1.383 -0.387 0.00 0.00 -0.004 A ATOM 33 C LIG 1 -5.919 2.417 -1.308 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -6.895 3.379 -1.621 0.00 0.00 +0.015 A ATOM 35 C LIG 1 -8.142 3.346 -1.004 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -8.426 2.345 -0.081 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.465 1.375 0.219 0.00 0.00 +0.009 A BRANCH 33 38 ATOM 38 C LIG 1 -4.629 2.564 -2.022 0.00 0.00 +0.337 C ATOM 39 O LIG 1 -4.567 2.714 -3.231 0.00 0.00 -0.245 OA BRANCH 38 40 ATOM 40 O LIG 1 -3.556 2.606 -1.208 0.00 0.00 -0.477 OA ATOM 41 H LIG 1 -3.745 2.445 -0.265 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 8