REMARK Name = BDB023435 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.560 0.983 1.519 0.00 0.00 -0.257 N ATOM 2 C LIG 1 0.214 -0.312 0.901 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -1.277 -0.137 0.713 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.665 1.153 1.043 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -2.978 1.597 0.971 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.973 0.702 0.534 0.00 0.00 -0.011 A ATOM 7 C LIG 1 -3.585 -0.623 0.228 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -2.250 -1.032 0.322 0.00 0.00 +0.132 A ATOM 9 F LIG 1 -1.933 -2.299 0.028 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -0.491 1.873 1.531 0.00 0.00 +0.250 C ATOM 11 O LIG 1 -0.508 3.032 1.895 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 0.605 -1.456 1.851 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.719 -2.278 1.595 0.00 0.00 +0.010 A ATOM 14 C LIG 1 2.085 -3.301 2.475 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.355 -3.508 3.640 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 1.808 -4.763 4.725 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.266 -2.695 3.936 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.102 -1.675 3.053 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 -5.431 1.151 0.463 0.00 0.00 +0.111 C ATOM 20 C LIG 1 -6.241 0.470 -0.651 0.00 0.00 +0.049 C BRANCH 19 21 ATOM 21 O LIG 1 -5.482 2.563 0.172 0.00 0.00 -0.382 OA ATOM 22 H LIG 1 -4.985 2.704 -0.653 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 -6.114 0.953 1.837 0.00 0.00 +0.195 C BRANCH 23 24 ATOM 24 O LIG 1 -7.433 1.501 1.831 0.00 0.00 -0.392 OA ATOM 25 H LIG 1 -7.334 2.391 1.435 0.00 0.00 +0.210 HD ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 6 19 BRANCH 1 26 ATOM 26 C LIG 1 1.899 1.348 1.950 0.00 0.00 +0.146 C BRANCH 26 30 ATOM 27 C LIG 1 4.697 2.014 -1.273 0.00 0.00 +0.025 A ATOM 28 C LIG 1 4.984 1.080 -0.277 0.00 0.00 +0.017 A ATOM 29 C LIG 1 4.079 0.868 0.767 0.00 0.00 +0.006 A ATOM 30 C LIG 1 2.876 1.586 0.824 0.00 0.00 -0.030 A ATOM 31 C LIG 1 2.610 2.538 -0.171 0.00 0.00 +0.006 A ATOM 32 C LIG 1 3.512 2.746 -1.218 0.00 0.00 +0.017 A BRANCH 27 34 ATOM 33 C LIG 1 6.384 2.359 -3.263 0.00 0.00 +0.009 C ATOM 34 C LIG 1 5.614 2.208 -2.354 0.00 0.00 -0.070 C ENDBRANCH 27 34 ENDBRANCH 26 30 ENDBRANCH 1 26 BRANCH 2 35 ATOM 35 O LIG 1 0.907 -0.311 -0.346 0.00 0.00 -0.347 OA BRANCH 35 36 ATOM 36 C LIG 1 0.516 -1.248 -1.339 0.00 0.00 +0.172 C BRANCH 36 37 ATOM 37 C LIG 1 1.492 -1.140 -2.496 0.00 0.00 +0.017 C ATOM 38 C LIG 1 0.957 -1.267 -3.911 0.00 0.00 +0.012 C ATOM 39 C LIG 1 1.374 0.079 -3.391 0.00 0.00 +0.012 C BRANCH 37 40 ATOM 40 C LIG 1 2.873 -1.670 -2.209 0.00 0.00 +0.165 C BRANCH 40 41 ATOM 41 O LIG 1 2.810 -3.085 -2.067 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 2.599 -3.438 -2.948 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 13