REMARK Name = BDB054161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.789 -2.770 -0.623 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -0.254 -2.791 -1.556 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.560 -2.445 -1.186 0.00 0.00 +0.045 A ATOM 4 CL LIG 1 -2.762 -2.517 -2.428 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -1.858 -2.062 0.134 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -0.808 -2.075 1.071 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.493 -2.423 0.699 0.00 0.00 +0.009 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -3.257 -1.630 0.571 0.00 0.00 +0.042 C ATOM 9 C LIG 1 -3.297 -0.248 1.288 0.00 0.00 +0.029 C ATOM 10 C LIG 1 -4.750 0.124 1.673 0.00 0.00 +0.024 C ATOM 11 C LIG 1 -5.693 -1.081 1.699 0.00 0.00 +0.081 C ATOM 12 N LIG 1 -5.052 -2.256 2.277 0.00 0.00 -0.315 NA ATOM 13 H LIG 1 -4.738 -2.036 3.222 0.00 0.00 +0.122 HD ATOM 14 C LIG 1 -3.905 -2.710 1.475 0.00 0.00 +0.089 C BRANCH 9 15 ATOM 15 C LIG 1 -2.635 0.885 0.513 0.00 0.00 -0.037 A ATOM 16 C LIG 1 -2.917 1.175 -0.770 0.00 0.00 +0.074 A ATOM 17 C LIG 1 -2.212 2.272 -1.488 0.00 0.00 +0.251 A ATOM 18 O LIG 1 -2.484 2.491 -2.666 0.00 0.00 -0.268 OA ATOM 19 N LIG 1 -1.272 2.981 -0.744 0.00 0.00 -0.318 N ATOM 20 C LIG 1 -0.520 4.037 -1.396 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -0.978 2.653 0.566 0.00 0.00 +0.089 A ATOM 22 C LIG 1 -1.617 1.660 1.196 0.00 0.00 +0.022 A ENDBRANCH 9 15 ENDBRANCH 5 8 BRANCH 1 24 ATOM 23 C LIG 1 3.061 -2.168 -1.554 0.00 0.00 -0.038 A ATOM 24 C LIG 1 2.159 -3.117 -1.020 0.00 0.00 -0.015 A ATOM 25 C LIG 1 2.589 -4.448 -0.863 0.00 0.00 +0.009 A ATOM 26 C LIG 1 3.879 -4.838 -1.221 0.00 0.00 +0.001 A ATOM 27 C LIG 1 4.765 -3.903 -1.742 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.361 -2.579 -1.906 0.00 0.00 +0.004 A BRANCH 23 29 ATOM 29 C LIG 1 2.699 -0.709 -1.737 0.00 0.00 +0.054 C BRANCH 29 30 ATOM 30 C LIG 1 3.034 0.128 -0.502 0.00 0.00 +0.112 C BRANCH 30 32 ATOM 31 C LIG 1 2.722 2.430 0.288 0.00 0.00 +0.400 C ATOM 32 N LIG 1 2.832 1.542 -0.737 0.00 0.00 -0.281 N ATOM 33 H LIG 1 3.122 1.953 -1.614 0.00 0.00 +0.152 HD ATOM 34 O LIG 1 2.579 2.146 1.467 0.00 0.00 -0.226 OA BRANCH 31 35 ATOM 35 O LIG 1 2.817 3.687 -0.211 0.00 0.00 -0.451 OA BRANCH 35 37 ATOM 36 C LIG 1 4.147 5.026 1.305 0.00 0.00 +0.048 C ATOM 37 C LIG 1 2.762 4.749 0.752 0.00 0.00 +0.230 C ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 1 24 TORSDOF 8