REMARK Name = BDB027256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.184 0.266 -0.701 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.988 -0.602 0.053 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.319 -1.673 0.661 0.00 0.00 +0.134 A ATOM 4 N LIG 1 1.003 -1.954 0.558 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 1.755 -1.137 -0.205 0.00 0.00 +0.071 A ATOM 6 C LIG 1 1.194 -0.025 -0.833 0.00 0.00 +0.035 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.354 -0.480 0.251 0.00 0.00 -0.327 N ATOM 8 C LIG 1 -3.280 -0.294 -0.864 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -4.619 -1.077 -0.598 0.00 0.00 +0.038 C ATOM 10 C LIG 1 -4.963 -1.051 0.918 0.00 0.00 +0.025 C ATOM 11 C LIG 1 -4.313 0.132 1.633 0.00 0.00 +0.021 C ATOM 12 C LIG 1 -2.787 0.007 1.570 0.00 0.00 +0.105 C BRANCH 9 13 ATOM 13 N LIG 1 -5.690 -0.380 -1.341 0.00 0.00 -0.323 NA ATOM 14 H LIG 1 -5.569 -0.478 -2.348 0.00 0.00 +0.119 HD ATOM 15 H LIG 1 -6.614 -0.731 -1.098 0.00 0.00 +0.119 HD ENDBRANCH 9 13 BRANCH 9 16 ATOM 16 C LIG 1 -4.459 -2.527 -1.117 0.00 0.00 +0.095 C BRANCH 16 17 ATOM 17 C LIG 1 -5.660 -3.435 -0.928 0.00 0.00 +0.343 C ATOM 18 F LIG 1 -5.877 -3.685 0.384 0.00 0.00 -0.209 F ATOM 19 F LIG 1 -5.396 -4.636 -1.506 0.00 0.00 -0.209 F ENDBRANCH 16 17 ENDBRANCH 9 16 ENDBRANCH 2 7 BRANCH 5 20 ATOM 20 C LIG 1 3.188 -1.479 -0.304 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.863 -2.057 0.787 0.00 0.00 +0.010 A ATOM 22 C LIG 1 5.222 -2.380 0.719 0.00 0.00 +0.006 A ATOM 23 C LIG 1 5.949 -2.150 -0.453 0.00 0.00 -0.030 A ATOM 24 C LIG 1 5.294 -1.577 -1.549 0.00 0.00 +0.006 A ATOM 25 C LIG 1 3.933 -1.253 -1.475 0.00 0.00 +0.010 A BRANCH 23 26 ATOM 26 C LIG 1 7.418 -2.477 -0.515 0.00 0.00 +0.139 C BRANCH 26 27 ATOM 27 N LIG 1 8.210 -1.363 -0.046 0.00 0.00 -0.310 N ATOM 28 H LIG 1 8.145 -0.494 -0.566 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 8.633 -1.269 1.261 0.00 0.00 +0.228 C ATOM 30 O LIG 1 8.527 -2.195 2.065 0.00 0.00 -0.275 OA BRANCH 29 31 ATOM 31 C LIG 1 9.331 0.025 1.642 0.00 0.00 +0.204 C ATOM 32 CL LIG 1 8.756 1.403 0.672 0.00 0.00 -0.116 Cl ENDBRANCH 29 31 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 5 20 BRANCH 1 33 ATOM 33 C LIG 1 -0.681 1.546 -1.333 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 -3.082 5.128 0.865 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -2.049 4.193 0.684 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -0.913 3.907 1.414 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 -0.325 2.933 0.750 0.00 0.00 +0.202 A ATOM 38 N LIG 1 -1.039 2.564 -0.361 0.00 0.00 -0.310 N ATOM 39 C LIG 1 -2.128 3.389 -0.441 0.00 0.00 +0.166 A ATOM 40 N LIG 1 -3.073 3.418 -1.395 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -4.004 4.354 -1.119 0.00 0.00 +0.225 A ATOM 42 N LIG 1 -4.058 5.201 -0.068 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 -3.139 5.998 1.946 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -3.695 6.819 1.746 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -2.243 6.133 2.401 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 11