REMARK Name = BDB047886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.192 -4.605 -3.857 0.00 0.00 +0.089 C ATOM 2 C LIG 1 -1.875 -3.401 -3.344 0.00 0.00 +0.140 A ATOM 3 C LIG 1 -1.507 -2.360 -2.528 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -2.695 -1.577 -2.422 0.00 0.00 +0.120 A ATOM 5 N LIG 1 -3.678 -2.085 -3.174 0.00 0.00 -0.078 NA ATOM 6 O LIG 1 -3.167 -3.239 -3.727 0.00 0.00 -0.359 OA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.895 -0.349 -1.669 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -2.907 -0.317 -0.264 0.00 0.00 +0.051 A ATOM 9 CL LIG 1 -2.771 -1.741 0.706 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -3.042 0.900 0.413 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -3.186 2.101 -0.299 0.00 0.00 -0.035 A ATOM 12 C LIG 1 -3.188 2.068 -1.700 0.00 0.00 +0.005 A ATOM 13 C LIG 1 -3.048 0.852 -2.378 0.00 0.00 +0.012 A BRANCH 11 14 ATOM 14 C LIG 1 -3.333 3.413 0.451 0.00 0.00 +0.155 C BRANCH 14 15 ATOM 15 C LIG 1 -2.031 3.963 0.997 0.00 0.00 +0.309 C ATOM 16 O LIG 1 -0.908 3.483 0.898 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 O LIG 1 -2.222 5.117 1.674 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 -1.332 5.374 2.010 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 3 19 ATOM 19 C LIG 1 -0.183 -2.112 -1.908 0.00 0.00 +0.200 C BRANCH 19 20 ATOM 20 O LIG 1 0.128 -3.117 -0.943 0.00 0.00 -0.372 OA BRANCH 20 21 ATOM 21 C LIG 1 0.869 -2.637 0.179 0.00 0.00 +0.201 C BRANCH 21 22 ATOM 22 C LIG 1 2.292 -2.212 -0.185 0.00 0.00 +0.257 C BRANCH 22 23 ATOM 23 O LIG 1 3.033 -1.829 0.971 0.00 0.00 -0.487 OA BRANCH 23 24 ATOM 24 C LIG 1 2.963 -0.538 1.427 0.00 0.00 +0.151 A ATOM 25 C LIG 1 3.797 -0.192 2.501 0.00 0.00 +0.168 A ATOM 26 C LIG 1 3.857 1.103 3.037 0.00 0.00 +0.048 A ATOM 27 C LIG 1 3.036 2.097 2.501 0.00 0.00 +0.057 A ATOM 28 C LIG 1 2.177 1.763 1.440 0.00 0.00 +0.016 A ATOM 29 C LIG 1 2.140 0.463 0.910 0.00 0.00 +0.048 A BRANCH 27 30 ATOM 30 C LIG 1 3.049 3.505 3.054 0.00 0.00 +0.417 C ATOM 31 F LIG 1 3.976 3.694 4.035 0.00 0.00 -0.166 F ATOM 32 F LIG 1 3.322 4.440 2.102 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.853 3.863 3.602 0.00 0.00 -0.166 F ENDBRANCH 27 30 BRANCH 25 34 ATOM 34 N LIG 1 4.643 -1.207 3.092 0.00 0.00 +0.060 N ATOM 35 O LIG 1 5.850 -1.163 2.814 0.00 0.00 -0.126 OA ATOM 36 O LIG 1 4.101 -2.004 3.872 0.00 0.00 -0.126 OA ENDBRANCH 25 34 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 12