REMARK Name = BDB028966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.760 1.598 1.288 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.532 1.774 -0.051 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.577 1.196 -0.740 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.562 1.266 -2.186 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -1.455 1.960 -2.689 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -0.473 2.483 -1.859 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -1.349 2.100 -4.125 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -3.431 0.766 -2.894 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.462 0.621 0.212 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -0.450 2.411 -0.560 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.926 0.892 1.461 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.706 -0.107 0.036 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.889 -1.350 0.660 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.091 -2.058 0.505 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -7.108 -1.524 -0.306 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.923 -0.283 -0.926 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -8.151 0.422 -1.917 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.730 0.423 -0.753 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.298 -3.372 1.171 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.204 -4.116 0.808 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.490 -3.715 2.218 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.732 -4.566 2.709 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -4.911 -3.053 2.713 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.295 -2.186 -0.511 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.222 -3.089 -0.129 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.916 2.103 2.354 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 1.308 1.403 1.692 0.00 0.00 -0.281 N ATOM 28 H LIG 1 1.019 1.804 0.801 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.273 1.196 2.593 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.250 0.348 3.482 0.00 0.00 -0.274 OA BRANCH 27 33 ATOM 31 C LIG 1 2.762 0.979 -0.767 0.00 0.00 +0.049 C ATOM 32 C LIG 1 3.316 0.562 0.570 0.00 0.00 +0.013 A ATOM 33 C LIG 1 2.587 0.790 1.760 0.00 0.00 +0.077 A ATOM 34 C LIG 1 3.177 0.446 2.978 0.00 0.00 +0.163 A ATOM 35 F LIG 1 2.630 0.771 4.157 0.00 0.00 -0.202 F ATOM 36 C LIG 1 4.418 -0.153 2.972 0.00 0.00 +0.153 A ATOM 37 N LIG 1 5.114 -0.431 1.850 0.00 0.00 -0.237 NA ATOM 38 C LIG 1 4.571 -0.080 0.663 0.00 0.00 +0.126 A BRANCH 38 39 ATOM 39 N LIG 1 5.279 -0.411 -0.513 0.00 0.00 -0.311 N ATOM 40 C LIG 1 6.753 -0.331 -0.341 0.00 0.00 +0.134 C ATOM 41 C LIG 1 7.377 -1.715 -0.106 0.00 0.00 +0.178 C ATOM 42 O LIG 1 7.150 -2.623 -1.199 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 5.909 -2.383 -1.881 0.00 0.00 +0.178 C ATOM 44 C LIG 1 4.834 -1.750 -0.984 0.00 0.00 +0.134 C ENDBRANCH 38 39 ENDBRANCH 27 33 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7