REMARK Name = BDB011438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.252 0.395 0.551 0.00 0.00 +0.203 C ATOM 2 C LIG 1 -1.194 -0.499 -0.728 0.00 0.00 +0.137 C ATOM 3 C LIG 1 -0.817 0.353 -1.979 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -1.222 -0.336 -3.283 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -2.737 -0.511 -3.374 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -3.424 -0.569 -2.003 0.00 0.00 +0.004 C ATOM 7 C LIG 1 -2.533 -1.252 -0.966 0.00 0.00 +0.050 C ATOM 8 O LIG 1 -0.159 -1.520 -0.672 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 0.078 -2.064 0.562 0.00 0.00 +0.143 A ATOM 10 C LIG 1 0.761 -1.350 1.562 0.00 0.00 +0.079 A ATOM 11 C LIG 1 1.094 -2.022 2.748 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.758 -3.371 2.927 0.00 0.00 +0.002 A ATOM 13 C LIG 1 0.097 -4.070 1.917 0.00 0.00 +0.004 A ATOM 14 N LIG 1 1.089 0.032 1.388 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -0.231 -3.419 0.727 0.00 0.00 +0.047 A ATOM 16 C LIG 1 0.160 0.934 0.877 0.00 0.00 +0.244 C ATOM 17 O LIG 1 0.409 2.135 0.702 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -3.380 1.625 0.984 0.00 0.00 +0.230 C ATOM 19 N LIG 1 -2.127 1.572 0.420 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -1.631 2.441 0.266 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -3.926 0.633 1.460 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -4.101 2.998 0.875 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -3.272 4.140 1.463 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -6.470 3.547 0.886 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -5.375 2.927 1.622 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -5.595 1.930 1.772 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 14 27 ATOM 27 C LIG 1 2.440 0.499 1.759 0.00 0.00 +0.153 C BRANCH 27 28 ATOM 28 C LIG 1 3.553 -0.169 0.948 0.00 0.00 +0.020 A ATOM 29 C LIG 1 3.765 0.160 -0.432 0.00 0.00 -0.010 A ATOM 30 C LIG 1 4.707 -0.591 -1.182 0.00 0.00 -0.016 A ATOM 31 C LIG 1 4.915 -0.327 -2.547 0.00 0.00 +0.023 A ATOM 32 C LIG 1 4.214 0.692 -3.184 0.00 0.00 +0.018 A ATOM 33 C LIG 1 3.311 1.465 -2.474 0.00 0.00 +0.016 A ATOM 34 BR LIG 1 4.504 1.029 -5.013 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 5.440 -1.603 -0.564 0.00 0.00 +0.012 A ATOM 36 C LIG 1 5.274 -1.884 0.791 0.00 0.00 +0.046 A ATOM 37 C LIG 1 3.098 1.205 -1.118 0.00 0.00 +0.010 A ATOM 38 C LIG 1 4.345 -1.175 1.554 0.00 0.00 +0.125 A BRANCH 38 39 ATOM 39 O LIG 1 4.173 -1.371 2.905 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 4.691 -2.580 3.454 0.00 0.00 +0.277 C ENDBRANCH 38 39 ENDBRANCH 27 28 ENDBRANCH 14 27 TORSDOF 6