REMARK Name = BDB062670 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.036 0.834 -0.357 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.033 0.064 0.459 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.308 0.987 0.309 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -0.599 2.391 0.432 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.623 2.271 -0.383 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 1.377 2.812 0.059 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.208 -1.437 0.248 0.00 0.00 -0.005 A ATOM 8 C LIG 1 0.239 -2.141 -0.880 0.00 0.00 +0.145 A ATOM 9 F LIG 1 0.910 -1.502 -1.850 0.00 0.00 -0.204 F ATOM 10 C LIG 1 0.027 -3.517 -1.016 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 0.599 -4.357 -2.409 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.639 -4.228 -0.023 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -1.077 -3.561 1.116 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.857 -2.186 1.251 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -2.349 0.864 1.458 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -1.962 0.902 2.814 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -0.673 1.037 3.152 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -2.875 0.815 3.864 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -4.226 0.700 3.584 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -5.366 0.592 4.865 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -4.661 0.684 2.265 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.734 0.773 1.217 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 3.088 -0.451 -0.057 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.680 -1.027 -0.792 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 2.432 0.709 0.293 0.00 0.00 +0.235 C ATOM 26 O LIG 1 2.860 1.586 1.043 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 4.825 -2.110 -0.189 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.331 -0.930 0.410 0.00 0.00 +0.076 A ATOM 29 C LIG 1 5.060 -0.313 1.429 0.00 0.00 +0.028 A ATOM 30 C LIG 1 6.281 -0.848 1.847 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.780 -2.001 1.234 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.046 -2.643 0.229 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 4.496 -3.829 -1.816 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.028 -2.649 -1.172 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 8.070 -2.598 1.649 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.249 -3.800 1.724 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 9.031 -1.680 1.881 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.800 -0.768 1.622 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 -1.933 0.850 -1.142 0.00 0.00 +0.095 C BRANCH 39 40 ATOM 40 N LIG 1 -2.427 -0.487 -1.486 0.00 0.00 -0.311 NA ATOM 41 H LIG 1 -3.021 -0.874 -0.756 0.00 0.00 +0.122 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.127 -0.507 -2.765 0.00 0.00 +0.116 C BRANCH 42 43 ATOM 43 C LIG 1 -3.562 -1.912 -3.092 0.00 0.00 -0.031 A ATOM 44 C LIG 1 -2.663 -2.817 -3.662 0.00 0.00 +0.024 A ATOM 45 C LIG 1 -3.089 -4.112 -3.910 0.00 0.00 +0.111 A ATOM 46 N LIG 1 -4.333 -4.560 -3.633 0.00 0.00 -0.263 NA ATOM 47 C LIG 1 -5.185 -3.672 -3.079 0.00 0.00 +0.111 A ATOM 48 C LIG 1 -4.852 -2.358 -2.789 0.00 0.00 +0.024 A ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 49 ATOM 49 C LIG 1 -1.456 3.597 -0.011 0.00 0.00 +0.025 C BRANCH 49 50 ATOM 50 C LIG 1 -1.064 5.003 0.534 0.00 0.00 -0.036 C ATOM 51 C LIG 1 -2.019 6.035 -0.103 0.00 0.00 +0.010 C ATOM 52 C LIG 1 -1.243 5.065 2.062 0.00 0.00 +0.010 C ATOM 53 C LIG 1 0.376 5.399 0.179 0.00 0.00 +0.010 C ENDBRANCH 49 50 ENDBRANCH 4 49 TORSDOF 13