REMARK Name = BDB030885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.551 0.573 0.071 0.00 0.00 +0.052 A ATOM 2 C LIG 1 3.128 1.892 0.342 0.00 0.00 +0.063 A ATOM 3 BR LIG 1 4.303 3.376 0.166 0.00 0.00 -0.046 Br ATOM 4 C LIG 1 1.802 2.107 0.751 0.00 0.00 +0.063 A ATOM 5 C LIG 1 0.888 1.064 0.900 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.348 1.636 1.337 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -0.165 3.003 1.401 0.00 0.00 +0.093 A ATOM 8 C LIG 1 1.320 -0.247 0.623 0.00 0.00 +0.012 A ATOM 9 N LIG 1 1.135 3.272 1.064 0.00 0.00 -0.359 N ATOM 10 H LIG 1 1.554 4.192 1.029 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 2.643 -0.478 0.213 0.00 0.00 +0.025 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.612 0.973 1.612 0.00 0.00 +0.090 A ATOM 13 C LIG 1 -2.260 1.056 2.823 0.00 0.00 +0.099 A ATOM 14 C LIG 1 -3.452 0.372 2.878 0.00 0.00 +0.129 A ATOM 15 N LIG 1 -3.960 -0.341 1.855 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -3.244 -0.384 0.727 0.00 0.00 +0.216 A ATOM 17 N LIG 1 -2.084 0.254 0.568 0.00 0.00 -0.214 NA BRANCH 13 18 ATOM 18 C LIG 1 -1.756 1.807 3.998 0.00 0.00 +0.421 C ATOM 19 F LIG 1 -0.448 1.572 4.289 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -2.433 1.505 5.146 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -1.882 3.157 3.861 0.00 0.00 -0.166 F ENDBRANCH 13 18 BRANCH 16 22 ATOM 22 N LIG 1 -3.680 -1.115 -0.362 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -3.143 -0.798 -1.163 0.00 0.00 +0.149 HD BRANCH 22 24 ATOM 24 C LIG 1 -5.121 -1.209 -0.569 0.00 0.00 +0.087 C ATOM 25 C LIG 1 -5.416 -2.343 -1.592 0.00 0.00 +0.103 C ATOM 26 N LIG 1 -6.695 -2.229 -2.312 0.00 0.00 -0.314 NA ATOM 27 H LIG 1 -7.056 -3.162 -2.510 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 -7.673 -1.451 -1.565 0.00 0.00 +0.081 C ATOM 29 C LIG 1 -7.196 -0.007 -1.387 0.00 0.00 +0.017 C ATOM 30 C LIG 1 -5.696 0.111 -1.094 0.00 0.00 +0.025 C ENDBRANCH 22 24 ENDBRANCH 16 22 ENDBRANCH 6 12 BRANCH 1 32 ATOM 31 C LIG 1 5.527 -0.791 -0.649 0.00 0.00 +0.405 C ATOM 32 N LIG 1 4.886 0.371 -0.337 0.00 0.00 -0.250 N ATOM 33 H LIG 1 5.470 1.193 -0.416 0.00 0.00 +0.158 HD ATOM 34 O LIG 1 5.080 -1.927 -0.641 0.00 0.00 -0.226 OA BRANCH 31 35 ATOM 35 O LIG 1 6.808 -0.482 -0.989 0.00 0.00 -0.450 OA BRANCH 35 36 ATOM 36 C LIG 1 7.614 -1.610 -1.351 0.00 0.00 +0.233 C BRANCH 36 38 ATOM 37 C LIG 1 9.004 -0.225 -2.951 0.00 0.00 +0.007 C ATOM 38 C LIG 1 9.011 -1.125 -1.723 0.00 0.00 +0.038 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 32 TORSDOF 8