REMARK Name = BDB029024 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.244 -1.020 3.964 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -2.469 -0.637 2.805 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -3.168 -0.323 1.633 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -4.391 -0.367 1.537 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -2.297 0.047 0.538 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -2.522 0.449 -0.805 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -1.274 0.641 -1.375 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -0.320 0.366 -0.423 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -0.936 0.021 0.750 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -0.281 -0.295 1.892 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -1.083 -0.611 2.864 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.759 0.657 -1.531 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.721 1.551 -1.041 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.928 1.769 -1.728 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.162 1.071 -2.921 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.196 0.178 -3.408 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.475 -0.685 -4.880 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.001 -0.029 -2.723 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.875 2.756 -1.127 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.569 3.435 -0.153 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.104 2.891 -1.699 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.734 3.591 -1.335 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.339 2.393 -2.552 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.327 1.253 -3.630 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.279 0.671 -4.415 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 1.118 0.472 -0.609 0.00 0.00 +0.218 C BRANCH 26 27 ATOM 27 C LIG 1 1.766 -0.885 -0.802 0.00 0.00 +0.233 C ATOM 28 N LIG 1 3.015 -1.118 -0.294 0.00 0.00 -0.307 N ATOM 29 H LIG 1 3.312 -2.078 -0.438 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 1.246 -1.787 -1.463 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.812 -0.285 0.613 0.00 0.00 +0.114 C ATOM 32 C LIG 1 5.334 -0.569 0.456 0.00 0.00 +0.197 C ATOM 33 C LIG 1 5.775 -1.702 1.383 0.00 0.00 +0.046 C ATOM 34 C LIG 1 5.552 -1.359 2.856 0.00 0.00 +0.004 C ATOM 35 C LIG 1 4.451 -0.322 3.079 0.00 0.00 +0.002 C ATOM 36 C LIG 1 3.325 -0.467 2.064 0.00 0.00 +0.026 C BRANCH 32 37 ATOM 37 O LIG 1 5.681 -0.946 -0.893 0.00 0.00 -0.453 OA BRANCH 37 38 ATOM 38 C LIG 1 5.605 0.046 -1.837 0.00 0.00 +0.413 C ATOM 39 O LIG 1 5.295 1.205 -1.576 0.00 0.00 -0.241 OA BRANCH 38 40 ATOM 40 C LIG 1 6.002 -0.481 -3.217 0.00 0.00 +0.491 C ATOM 41 F LIG 1 5.432 0.224 -4.234 0.00 0.00 -0.161 F ATOM 42 F LIG 1 7.349 -0.418 -3.416 0.00 0.00 -0.161 F ATOM 43 F LIG 1 5.650 -1.784 -3.413 0.00 0.00 -0.161 F ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 9