REMARK Name = BDB062659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.478 1.094 0.414 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.399 -0.121 0.027 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.918 0.410 0.001 0.00 0.00 +0.038 C ATOM 4 C LIG 1 -1.714 1.946 0.391 0.00 0.00 +0.068 C ATOM 5 N LIG 1 -0.477 1.918 1.153 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -0.095 2.820 1.421 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.122 -0.869 -1.195 0.00 0.00 -0.005 A ATOM 8 C LIG 1 0.310 -2.262 -1.131 0.00 0.00 +0.145 A ATOM 9 F LIG 1 0.028 -2.907 0.011 0.00 0.00 -0.204 F ATOM 10 C LIG 1 0.792 -2.983 -2.224 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 1.041 -4.682 -2.114 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 1.092 -2.324 -3.412 0.00 0.00 +0.023 A ATOM 13 C LIG 1 0.924 -0.943 -3.496 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.450 -0.220 -2.397 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -2.852 -0.271 1.056 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -4.094 0.316 1.382 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -4.477 1.454 0.782 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -4.987 -0.258 2.284 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -4.665 -1.468 2.877 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -5.757 -2.202 3.982 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -3.469 -2.102 2.559 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.578 -1.516 1.649 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 2.554 -0.168 0.776 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.400 -0.478 -0.177 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 1.695 0.765 1.323 0.00 0.00 +0.235 C ATOM 26 O LIG 1 1.882 1.350 2.389 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 4.432 -1.655 0.556 0.00 0.00 +0.142 A ATOM 28 C LIG 1 3.699 -0.755 1.361 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.112 -0.509 2.671 0.00 0.00 +0.028 A ATOM 30 C LIG 1 5.246 -1.145 3.183 0.00 0.00 +0.017 A ATOM 31 C LIG 1 5.975 -2.034 2.388 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.566 -2.291 1.073 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 4.615 -2.787 -1.538 0.00 0.00 +0.277 C ATOM 34 O LIG 1 3.946 -1.831 -0.722 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 7.171 -2.684 2.979 0.00 0.00 +0.337 C ATOM 36 O LIG 1 7.585 -2.522 4.112 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.795 -3.507 2.119 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.548 -3.858 2.642 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 -2.651 0.248 -1.377 0.00 0.00 +0.118 C BRANCH 39 40 ATOM 40 N LIG 1 -2.903 -1.123 -1.790 0.00 0.00 -0.305 N ATOM 41 H LIG 1 -2.160 -1.678 -2.207 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -4.127 -1.739 -1.698 0.00 0.00 +0.321 C ATOM 43 O LIG 1 -5.178 -1.264 -1.290 0.00 0.00 -0.263 OA BRANCH 42 44 ATOM 44 C LIG 1 -4.132 -3.201 -2.182 0.00 0.00 +0.392 C ATOM 45 O LIG 1 -3.145 -3.736 -2.652 0.00 0.00 -0.240 OA BRANCH 44 46 ATOM 46 O LIG 1 -5.343 -3.759 -2.013 0.00 0.00 -0.474 OA ATOM 47 H LIG 1 -5.946 -3.087 -1.615 0.00 0.00 +0.296 HD ENDBRANCH 44 46 ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 48 ATOM 48 C LIG 1 -1.711 2.945 -0.797 0.00 0.00 +0.025 C BRANCH 48 49 ATOM 49 C LIG 1 -1.471 4.464 -0.526 0.00 0.00 -0.036 C ATOM 50 C LIG 1 -2.054 5.248 -1.725 0.00 0.00 +0.010 C ATOM 51 C LIG 1 0.029 4.806 -0.455 0.00 0.00 +0.010 C ATOM 52 C LIG 1 -2.176 4.951 0.748 0.00 0.00 +0.010 C ENDBRANCH 48 49 ENDBRANCH 4 48 TORSDOF 13