REMARK Name = BDB043191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.582 0.714 0.829 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -0.837 1.577 -0.419 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -0.006 2.409 -0.807 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -2.014 1.558 -1.108 0.00 0.00 -0.308 N ATOM 5 H LIG 1 -1.926 2.212 -1.879 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -3.006 0.498 -1.350 0.00 0.00 +0.113 C ATOM 7 C LIG 1 -4.004 0.168 -0.221 0.00 0.00 +0.243 C ATOM 8 C LIG 1 -4.959 1.329 0.111 0.00 0.00 +0.338 C ATOM 9 O LIG 1 -6.156 1.318 -0.139 0.00 0.00 -0.248 OA ATOM 10 O LIG 1 -4.321 2.276 0.858 0.00 0.00 -0.463 OA ATOM 11 C LIG 1 -5.131 3.168 1.637 0.00 0.00 +0.232 C ATOM 12 C LIG 1 -4.473 4.548 1.704 0.00 0.00 +0.042 C ATOM 13 C LIG 1 -2.943 4.557 1.715 0.00 0.00 +0.014 C ATOM 14 C LIG 1 -2.331 3.952 2.978 0.00 0.00 +0.121 C ATOM 15 C LIG 1 -0.847 3.777 2.782 0.00 0.00 +0.307 C ATOM 16 O LIG 1 -0.084 4.736 2.905 0.00 0.00 -0.251 OA ATOM 17 O LIG 1 -0.375 2.564 2.416 0.00 0.00 -0.462 OA ATOM 18 C LIG 1 -1.194 1.420 2.048 0.00 0.00 +0.263 C ENDROOT BRANCH 1 20 ATOM 19 C LIG 1 1.556 -0.473 0.418 0.00 0.00 +0.234 C ATOM 20 N LIG 1 0.852 0.526 1.049 0.00 0.00 -0.300 N ATOM 21 H LIG 1 1.361 1.350 1.348 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 1.009 -1.285 -0.333 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 3.070 -0.501 0.718 0.00 0.00 +0.166 C BRANCH 23 25 ATOM 24 C LIG 1 3.603 -2.815 1.323 0.00 0.00 +0.401 C ATOM 25 N LIG 1 3.539 -1.842 0.373 0.00 0.00 -0.269 N ATOM 26 H LIG 1 3.267 -2.205 -0.533 0.00 0.00 +0.153 HD ATOM 27 O LIG 1 3.600 -2.616 2.527 0.00 0.00 -0.226 OA BRANCH 24 28 ATOM 28 O LIG 1 3.649 -4.028 0.715 0.00 0.00 -0.445 OA BRANCH 28 30 ATOM 29 C LIG 1 2.363 -5.381 2.327 0.00 0.00 +0.055 C ATOM 30 C LIG 1 3.660 -5.239 1.521 0.00 0.00 +0.107 C ATOM 31 C LIG 1 4.902 -5.318 2.420 0.00 0.00 +0.055 C ATOM 32 C LIG 1 3.709 -6.393 0.498 0.00 0.00 +0.055 C ENDBRANCH 28 30 ENDBRANCH 24 28 ENDBRANCH 23 25 BRANCH 23 33 ATOM 33 C LIG 1 3.818 0.580 -0.081 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 3.862 1.902 0.649 0.00 0.00 -0.045 A ATOM 35 C LIG 1 3.115 2.990 0.184 0.00 0.00 +0.004 A ATOM 36 C LIG 1 3.098 4.184 0.899 0.00 0.00 +0.000 A ATOM 37 C LIG 1 3.841 4.306 2.072 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.604 3.238 2.531 0.00 0.00 +0.000 A ATOM 39 C LIG 1 4.617 2.044 1.823 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 7 40 ATOM 40 O LIG 1 -3.380 -0.338 0.958 0.00 0.00 -0.379 OA ATOM 41 H LIG 1 -4.109 -0.584 1.547 0.00 0.00 +0.211 HD ENDBRANCH 7 40 BRANCH 6 42 ATOM 42 C LIG 1 -2.360 -0.782 -1.906 0.00 0.00 +0.029 C BRANCH 42 43 ATOM 43 C LIG 1 -1.444 -0.617 -3.135 0.00 0.00 -0.009 C ATOM 44 C LIG 1 -0.791 -1.981 -3.455 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -0.523 -2.170 -4.934 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -1.828 -2.133 -5.722 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -2.819 -1.086 -5.208 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -2.149 -0.014 -4.362 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 6 42 TORSDOF 10