REMARK Name = BDB029017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.994 4.003 -0.687 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -0.719 2.678 -0.174 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -1.782 1.766 -0.122 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -2.929 2.041 -0.467 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -1.389 0.467 0.388 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -2.068 -0.769 0.585 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -1.126 -1.662 1.072 0.00 0.00 +0.097 A ATOM 8 N LIG 1 0.080 -1.010 1.168 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -0.076 0.289 0.767 0.00 0.00 +0.149 A ATOM 10 N LIG 1 0.929 1.197 0.732 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 0.559 2.347 0.253 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.455 -1.135 0.348 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.484 -0.281 0.757 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.825 -0.589 0.486 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.145 -1.779 -0.170 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.118 -2.648 -0.554 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.485 -4.124 -1.373 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -3.781 -2.330 -0.304 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.870 0.374 0.911 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.897 0.035 1.480 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.605 1.691 0.642 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.846 1.976 0.034 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.349 2.351 0.825 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.447 -2.074 -0.473 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.474 -2.965 -0.868 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 1.323 -1.599 1.637 0.00 0.00 +0.218 C BRANCH 26 27 ATOM 27 C LIG 1 2.297 -1.830 0.500 0.00 0.00 +0.233 C ATOM 28 N LIG 1 3.022 -0.709 0.134 0.00 0.00 -0.308 N ATOM 29 H LIG 1 2.536 0.170 0.332 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 2.432 -2.927 -0.037 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.866 -0.704 -1.065 0.00 0.00 +0.107 C ATOM 32 C LIG 1 4.262 0.731 -1.445 0.00 0.00 +0.186 C ATOM 33 F LIG 1 3.140 1.489 -1.617 0.00 0.00 -0.244 F ATOM 34 C LIG 1 5.135 1.405 -0.388 0.00 0.00 +0.039 C ATOM 35 C LIG 1 6.097 0.441 0.306 0.00 0.00 +0.003 C ATOM 36 C LIG 1 6.395 -0.783 -0.548 0.00 0.00 +0.002 C ATOM 37 C LIG 1 5.127 -1.576 -0.887 0.00 0.00 +0.025 C ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 6