REMARK Name = BDB019252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.225 -0.084 0.275 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.079 0.688 0.537 0.00 0.00 +0.043 A ATOM 3 C LIG 1 3.885 0.287 -0.078 0.00 0.00 +0.070 A ATOM 4 C LIG 1 3.805 -0.817 -0.923 0.00 0.00 +0.089 A ATOM 5 N LIG 1 2.529 -0.982 -1.399 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 1.819 -0.012 -0.862 0.00 0.00 +0.116 A ATOM 7 C LIG 1 0.358 0.239 -1.058 0.00 0.00 +0.082 C ATOM 8 C LIG 1 -0.532 -0.798 -0.343 0.00 0.00 +0.068 C ATOM 9 C LIG 1 -1.882 -0.045 -0.203 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -2.691 -0.474 1.005 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -3.927 -0.973 0.583 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -4.879 -1.450 1.459 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.561 -1.421 2.816 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.325 -0.926 3.265 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -5.706 -2.000 3.965 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -4.031 -0.907 -0.798 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -4.827 -1.194 -1.348 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -2.377 -0.447 2.355 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -1.548 1.393 -0.297 0.00 0.00 -0.281 NA ATOM 20 C LIG 1 -2.885 -0.367 -1.373 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -2.729 -0.178 -2.571 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -0.109 1.576 -0.441 0.00 0.00 +0.071 C ATOM 23 C LIG 1 0.623 1.906 0.872 0.00 0.00 +0.041 C ATOM 24 C LIG 1 2.131 1.952 0.641 0.00 0.00 +0.125 C ATOM 25 C LIG 1 4.955 -1.578 -1.177 0.00 0.00 +0.031 A ATOM 26 N LIG 1 2.606 0.778 -0.059 0.00 0.00 -0.327 N ATOM 27 C LIG 1 6.161 -1.201 -0.570 0.00 0.00 +0.017 A ENDROOT BRANCH 8 28 ATOM 28 C LIG 1 -0.601 -2.201 -0.921 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.793 -3.289 -0.055 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.896 -3.061 1.265 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.879 -4.597 -0.534 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.124 -5.914 0.549 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.773 -4.846 -1.899 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.582 -3.781 -2.778 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.497 -2.471 -2.294 0.00 0.00 +0.007 A ENDBRANCH 8 28 BRANCH 1 37 ATOM 36 O LIG 1 8.581 -0.347 0.709 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.538 0.256 0.879 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 7.484 1.341 1.672 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.406 1.437 1.991 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 19 40 ATOM 40 C LIG 1 -2.366 2.373 0.381 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.236 3.712 -0.288 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.447 4.591 -0.483 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.800 3.934 -1.670 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 19 40 TORSDOF 5