REMARK Name = BDB062667 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.519 0.458 -0.312 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.464 -0.759 0.652 0.00 0.00 +0.061 C ATOM 3 C LIG 1 0.753 -1.625 0.163 0.00 0.00 +0.035 C ATOM 4 C LIG 1 0.665 -1.274 -1.378 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.459 0.189 -1.396 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 1.356 0.605 -1.111 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.607 -0.432 2.132 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -1.421 -1.251 2.937 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -2.047 -2.300 2.380 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -1.606 -0.990 4.296 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -2.612 -2.005 5.256 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.983 0.106 4.883 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -0.185 0.941 4.104 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.003 0.677 2.742 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 0.493 -3.127 0.478 0.00 0.00 -0.003 A ATOM 16 C LIG 1 0.724 -3.660 1.763 0.00 0.00 +0.129 A ATOM 17 F LIG 1 1.171 -2.881 2.756 0.00 0.00 -0.205 F ATOM 18 C LIG 1 0.488 -4.997 2.079 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -0.001 -5.853 1.106 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -0.295 -7.504 1.479 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -0.256 -5.372 -0.172 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -0.017 -4.026 -0.480 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 -2.830 1.082 0.105 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -2.468 1.239 1.040 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -1.958 0.625 -0.873 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -2.269 0.349 -2.027 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 -4.886 1.641 1.211 0.00 0.00 +0.142 A ATOM 28 C LIG 1 -4.221 1.297 0.013 0.00 0.00 +0.076 A ATOM 29 C LIG 1 -4.948 1.183 -1.173 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -6.327 1.411 -1.178 0.00 0.00 +0.017 A ATOM 31 C LIG 1 -6.987 1.758 0.006 0.00 0.00 +0.062 A ATOM 32 C LIG 1 -6.263 1.873 1.201 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 -4.737 1.852 3.583 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -4.081 1.722 2.326 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 -8.447 2.013 0.046 0.00 0.00 +0.337 C ATOM 36 O LIG 1 -9.086 2.319 1.036 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 -9.037 1.872 -1.153 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 -9.982 2.065 -0.980 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 2.162 -1.201 0.746 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 N LIG 1 2.645 0.152 0.417 0.00 0.00 -0.311 NA ATOM 41 H LIG 1 2.253 0.822 1.074 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 4.103 0.240 0.538 0.00 0.00 +0.116 C BRANCH 42 43 ATOM 43 C LIG 1 4.565 1.647 0.238 0.00 0.00 -0.034 A ATOM 44 C LIG 1 4.434 2.171 -1.057 0.00 0.00 +0.006 A ATOM 45 C LIG 1 4.851 3.474 -1.341 0.00 0.00 +0.015 A ATOM 46 C LIG 1 5.406 4.269 -0.333 0.00 0.00 +0.059 A ATOM 47 C LIG 1 5.538 3.753 0.961 0.00 0.00 +0.015 A ATOM 48 C LIG 1 5.119 2.450 1.245 0.00 0.00 +0.006 A BRANCH 46 49 ATOM 49 C LIG 1 5.839 5.645 -0.681 0.00 0.00 +0.337 C ATOM 50 O LIG 1 5.767 6.160 -1.781 0.00 0.00 -0.245 OA BRANCH 49 51 ATOM 51 O LIG 1 6.344 6.315 0.371 0.00 0.00 -0.477 OA ATOM 52 H LIG 1 6.583 7.188 -0.006 0.00 0.00 +0.295 HD ENDBRANCH 49 51 ENDBRANCH 46 49 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 53 ATOM 53 C LIG 1 1.879 -1.709 -2.232 0.00 0.00 +0.025 C BRANCH 53 54 ATOM 54 C LIG 1 1.724 -1.666 -3.783 0.00 0.00 -0.036 C ATOM 55 C LIG 1 0.619 -2.623 -4.260 0.00 0.00 +0.010 C ATOM 56 C LIG 1 1.427 -0.252 -4.305 0.00 0.00 +0.010 C ATOM 57 C LIG 1 3.061 -2.132 -4.399 0.00 0.00 +0.010 C ENDBRANCH 53 54 ENDBRANCH 4 53 TORSDOF 15