REMARK Name = BDB013593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.239 -1.365 3.507 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.127 -0.698 2.747 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.359 0.050 1.577 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.732 0.660 0.922 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -2.048 0.527 1.389 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -2.258 -0.237 2.543 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.189 -0.834 3.215 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.740 0.242 0.976 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 1.797 -0.229 -0.429 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 2.546 0.768 -1.549 0.00 0.00 +0.065 S ATOM 11 O LIG 1 2.394 0.167 -2.857 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 2.079 2.117 -1.300 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 4.269 0.734 -1.155 0.00 0.00 +0.147 A ATOM 14 C LIG 1 4.878 -0.260 -0.390 0.00 0.00 +0.147 A ATOM 15 C LIG 1 6.233 -0.118 -0.058 0.00 0.00 +0.047 A ATOM 16 C LIG 1 6.980 0.970 -0.512 0.00 0.00 +0.004 A ATOM 17 C LIG 1 6.374 1.946 -1.293 0.00 0.00 +0.002 A ATOM 18 O LIG 1 4.308 -1.372 0.156 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 3.430 -2.163 -0.652 0.00 0.00 +0.186 C ATOM 20 C LIG 1 3.974 -2.504 -2.042 0.00 0.00 +0.053 C ATOM 21 C LIG 1 5.021 1.834 -1.608 0.00 0.00 +0.032 A ATOM 22 C LIG 1 1.969 -1.688 -0.598 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -3.248 1.146 0.667 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -3.890 0.148 -0.311 0.00 0.00 -0.036 A ATOM 25 C LIG 1 -5.191 -0.375 -0.113 0.00 0.00 -0.044 A ATOM 26 C LIG 1 -6.048 0.001 1.066 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -5.719 -1.281 -1.051 0.00 0.00 +0.042 A ATOM 28 C LIG 1 -4.975 -1.667 -2.159 0.00 0.00 +0.124 A ATOM 29 F LIG 1 -5.498 -2.532 -3.037 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -3.700 -1.170 -2.365 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -3.160 -0.270 -1.447 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 C LIG 1 -2.925 2.493 -0.011 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 -4.182 3.224 -0.388 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -5.163 3.398 0.316 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -4.128 3.746 -1.628 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -4.995 4.190 -1.742 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 5 23 TORSDOF 7